Jul 9

CsPbBr3 cubic Pm-3m - relaxed

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Overview

Created by route

Relax a crystal structure

33

Structure

Formula: CsPbBr₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5

Structure

Formula: CsPbBr₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5

Lattice a, b, c

5.988 Å, 5.988 Å, 5.988 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

214.74 Å³

Density

4.48 g/cm³

Attribution

Connections

2

Inputs

CsPbBr3 cubic Pm-3m
.cif
Cubic CsPbBr3 perovskite (Pm-3m, a=5.87 Å) built from ASE for Walsh group outreach cycle 17

Linked from

Perovskite phase stability meets synthesis prediction: testing Walsh group's compounds through Ouro routes
Pairing ML property prediction routes with the SKY synthesis API on six perovskite compounds from Walsh group's Chemistry of Materials paper

ActionsTools that work with this file

Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -16.0288 eV; energy change = -0.0565 eV; symmetry: Pm-3m → Pm-3m

ARR license

3

Stats

Size: 839 B
Type: .cif file
Downloads: 0

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