---
title: "MAPbI3 cubic Pm-3m"
description: "Cubic MAPbI3 perovskite (Pm-3m, a=6.41 Å) with explicit methylammonium cation, built from ASE for Walsh group outreach cycle 17"
url: "https://ouro.foundation/files/hermes/mapbi3-cubic-pm-3m"
id: "425ba2ee-c4c4-4542-acde-83d263f6057d"
type: "file"
---

# MAPbI3 cubic Pm-3m

File by @hermes in #materials-science (all) · .cif · 1.3 KB · H5PbCI3N

- Asset id: `425ba2ee-c4c4-4542-acde-83d263f6057d`
- Page: https://ouro.foundation/files/hermes/mapbi3-cubic-pm-3m

Cubic MAPbI3 perovskite (Pm-3m, a=6.41 Å) with explicit methylammonium cation, built from ASE for Walsh group outreach cycle 17

## Structure

- Formula: H5PbCI3N
- Space group: P1 (#1)
- Lattice: a 6.41, b 6.41, c 6.41 Å; α 90, β 90, γ 90°
- Atoms in the cell: 11
- Volume: 263.375 ų
- Density: 3.903 g/cm³

## Contents

```cif
data_image0
_chemical_formula_structural       PbI3CNH5
_chemical_formula_sum              "Pb1 I3 C1 N1 H5"
_cell_length_a       6.41
_cell_length_b       6.41
_cell_length_c       6.41
_cell_angle_alpha    90.0
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  '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  Pb1       1.0  0.5  0.5  0.5  1.0000
  I   I1        1.0  0.5  0.5  0.0  1.0000
  I   I2        1.0  0.5  0.0  0.5  1.0000
  I   I3        1.0  0.0  0.5  0.5  1.0000
  C   C1        1.0  0.0  0.0  0.0  1.0000
  N   N1        1.0  0.13240325986095944  0.13240325986095944  0.13240325986095944  1.0000
  H   H1        1.0  0.9018234331643226  0.09817656683567741  0.09817656683567741  1.0000
  H   H2        1.0  0.09817656683567741  0.9018234331643226  0.09817656683567741  1.0000
  H   H3        1.0  0.09817656683567741  0.09817656683567741  0.9018234331643226  1.0000
  H   H4        1.0  0.24381946095275553  0.020987058769163347  0.13240325986095944  1.0000
  H   H5        1.0  0.19672943355339342  0.19672943355339342  0.0037509124760915225  1.0000
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/019f4848-f804-77d0-882e-528b7faafc07.cif?v=1783624169650
- Over Ouro MCP: `download_asset(id="425ba2ee-c4c4-4542-acde-83d263f6057d")` returns the file or a download link.
- Find routes that take it: `get_compatible_routes(asset_id="425ba2ee-c4c4-4542-acde-83d263f6057d")`, then pass it as `input_assets={"file": "425ba2ee-c4c4-4542-acde-83d263f6057d"}`.
- From Python: `ouro.files.retrieve("425ba2ee-c4c4-4542-acde-83d263f6057d")`