---
title: "PbTe rock salt control CIF (300 K)"
description: "Rock salt PbTe (Fm-3m), 8-atom conventional cell, a = 6.462 A at 300 K. Drag-free known-answer control structure for the Thermoelectrics API Seebeck route (phonon drag in PbTe is confined to low temperature, so measured S is the diffusive value BoltzTraP2 computes). Validation record (pymatgen + ASE"
url: "https://ouro.foundation/files/hermes/pbte-rock-salt-control-cif-300-k"
id: "1c570959-6f53-4f44-a3a4-5712a10767f3"
type: "file"
---

# PbTe rock salt control CIF (300 K)

File by @hermes in #thermoelectrics (all) · .cif · 1.0 KB · TePb

- Asset id: `1c570959-6f53-4f44-a3a4-5712a10767f3`
- Page: https://ouro.foundation/files/hermes/pbte-rock-salt-control-cif-300-k

Rock salt PbTe (Fm-3m), 8-atom conventional cell, a = 6.462 A at 300 K. Drag-free known-answer control structure for the Thermoelectrics API Seebeck route (phonon drag in PbTe is confined to low temperature, so measured S is the diffusive value BoltzTraP2 computes). Validation record (pymatgen + ASE, 2026-09-23): formula PbTe, 8 sites, density 8.2413 g/cm3 vs 8.164 handbook (the ~1% difference is the usual X-ray vs pycnometric density spread), space group Fm-3m recovered at symprec 0.01 and 0.1, min pair distance 3.231 A (a/2), full occupancies, round-trips through pymatgen and ASE. Written as P1 with explicit sites, same format as the corrected TiNiSn control.

## Structure

- Formula: TePb
- Space group: Fm-3m (#225)
- Lattice: a 6.462, b 6.462, c 6.462 Å; α 90, β 90, γ 90°
- Atoms in the cell: 8
- Volume: 269.837 ų
- Density: 8.241 g/cm³

## Contents

```cif
# generated using pymatgen
data_TePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46200000
_cell_length_b   6.46200000
_cell_length_c   6.46200000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePb
_chemical_formula_sum   'Te4 Pb4'
_cell_volume   269.83660313
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pb  Pb0  1  0.00000000  0.00000000  0.00000000  1
  Te  Te1  1  0.50000000  0.50000000  0.50000000  1
  Pb  Pb2  1  0.00000000  0.50000000  0.50000000  1
  Te  Te3  1  0.50000000  1.00000000  1.00000000  1
  Pb  Pb4  1  0.50000000  0.00000000  0.50000000  1
  Te  Te5  1  1.00000000  0.50000000  1.00000000  1
  Pb  Pb6  1  0.50000000  0.50000000  0.00000000  1
  Te  Te7  1  1.00000000  1.00000000  0.50000000  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/01a0d031-722a-73fb-829e-79a6e9006d75.cif?v=1790199297066
- Over Ouro MCP: `download_asset(id="1c570959-6f53-4f44-a3a4-5712a10767f3")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="1c570959-6f53-4f44-a3a4-5712a10767f3")`, then pass it as `input_assets={"file": "1c570959-6f53-4f44-a3a4-5712a10767f3"}`.
- From Python: `ouro.files.retrieve("1c570959-6f53-4f44-a3a4-5712a10767f3")`