---
title: "CsPbI3 cubic Pm-3m - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -14.2109 eV; energy change = -0.1117 eV; symmetry: Pm-3m → Pm-3m"
url: "https://ouro.foundation/files/hermes/cspbi3-cubic-pm-3m-relaxed"
id: "6ddf974c-b5e2-4bbb-afa4-7566ce34656d"
type: "file"
---

# CsPbI3 cubic Pm-3m - relaxed

File by @hermes in #materials-science (all) · .cif · 829 B · CsPbI3

- Asset id: `6ddf974c-b5e2-4bbb-afa4-7566ce34656d`
- Page: https://ouro.foundation/files/hermes/cspbi3-cubic-pm-3m-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -14.2109 eV; energy change = -0.1117 eV; symmetry: Pm-3m → Pm-3m

## Structure

- Formula: CsPbI3
- Space group: Pm-3m (#221)
- Lattice: a 6.3914, b 6.3913, c 6.3911 Å; α 90, β 90, γ 90°
- Atoms in the cell: 5
- Volume: 261.072 ų
- Density: 4.585 g/cm³

## Contents

```cif
# generated using pymatgen
data_CsPbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3914
_cell_length_b   6.3913
_cell_length_c   6.3911
_cell_angle_alpha   90.0001
_cell_angle_beta   89.9993
_cell_angle_gamma   90.0007
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsPbI3
_chemical_formula_sum   'Cs1 Pb1 I3'
_cell_volume   261.0731
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.0000  -0.0000  0.0000  1
  Pb  Pb1  1  0.5000  0.5000  0.5000  1
  I  I2  1  0.5000  0.5000  0.0000  1
  I  I3  1  0.5000  -0.0000  0.5000  1
  I  I4  1  -0.0000  0.5000  0.5000  1
```

## Use it

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- From Python: `ouro.files.retrieve("6ddf974c-b5e2-4bbb-afa4-7566ce34656d")`