---
title: "Na2SiIr predicted structure from PXRD - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -64.6621 eV; energy change = -1.0401 eV; symmetry: F-43m → F-43m"
url: "https://ouro.foundation/files/mmoderwell/na2siir-predicted-structure-from-pxrd-relaxed"
id: "73c1413d-54b2-4e4f-b207-7c654e5e6c14"
type: "file"
---

# Na2SiIr predicted structure from PXRD - relaxed

File by @mmoderwell in #materials-science (all) · .cif · 1.3 KB · Na2SiIr

- Asset id: `73c1413d-54b2-4e4f-b207-7c654e5e6c14`
- Page: https://ouro.foundation/files/mmoderwell/na2siir-predicted-structure-from-pxrd-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -64.6621 eV; energy change = -1.0401 eV; symmetry: F-43m → F-43m

## Structure

- Formula: Na2SiIr
- Space group: F-43m (#216)
- Lattice: a 6.38, b 6.3801, c 6.3799 Å; α 90, β 89.99, γ 89.99°
- Atoms in the cell: 16
- Volume: 259.694 ų
- Density: 6.811 g/cm³

## Contents

```cif
# generated using pymatgen
data_Na2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3800
_cell_length_b   6.3801
_cell_length_c   6.3799
_cell_angle_alpha   89.9988
_cell_angle_beta   89.9940
_cell_angle_gamma   89.9928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2SiIr
_chemical_formula_sum   'Na8 Si4 Ir4'
_cell_volume   259.6906
_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
  Na  Na0  1  0.0000  0.5000  0.5000  1
  Na  Na1  1  0.0000  0.0000  -0.0000  1
  Na  Na2  1  0.5000  0.0000  0.5000  1
  Na  Na3  1  0.5000  0.5000  -0.0000  1
  Na  Na4  1  0.7500  0.7500  0.2501  1
  Na  Na5  1  0.2500  0.2500  0.2501  1
  Na  Na6  1  0.7500  0.2500  0.7501  1
  Na  Na7  1  0.2500  0.7500  0.7501  1
  Si  Si8  1  0.0000  -0.0001  0.4999  1
  Si  Si9  1  0.5000  0.4999  0.4999  1
  Si  Si10  1  0.5000  -0.0001  -0.0001  1
  Si  Si11  1  0.0000  0.4999  -0.0001  1
  Ir  Ir12  1  0.7500  0.2501  0.2500  1
  Ir  Ir13  1  0.7500  0.7501  0.7500  1
  Ir  Ir14  1  0.2500  0.7501  0.2500  1
  Ir  Ir15  1  0.2500  0.2501  0.7500  1
```

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- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/847f4445-78ee-41b1-913b-5bd155c71b13/84038a4a-f414-4774-ab46-5c17cdd6b9bb.cif?v=1778002113534
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