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Jul 9

CsPbI3 cubic Pm-3m

Overview

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Structure

Formula: CsPbI₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5

Lattice a, b, c

6.200 Å, 6.200 Å, 6.200 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

238.33 Å³

Density

5.02 g/cm³

Attribution

Cubic CsPbI3 perovskite (Pm-3m, a=6.20 Å) built from ASE for Walsh group outreach cycle 17

CsPbI3 cubic Pm-3m · Pm-3m crystal structure · Files on Ouro

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Stats

Size: 763 B
Type: .cif file
Downloads: 0

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Derived assets

CsPbI3 phase diagram
.html
Phase diagram of CsPbI3 with Orb v3 conservative inf MPA; eabovehull: 0.053986 eV/atom; predicted_stable: False
CsPbI3 cubic Pm-3m - relaxed
.cif
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

Included in datasets

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

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

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