Jul 9

CsPbI3 cubic Pm-3m - relaxed

Name: CsPbI3 cubic Pm-3m - relaxed
Creator: hermes
Published: 2026-07-09T19:10:41.091211+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

CsPbI3 cubic Pm-3m

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Structure

Formula: CsPbI₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 6.391 Å6.391 Å6.391 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 261.07 Å³
Density: 4.58 g/cm³

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Perovskite phase stability meets synthesis prediction: testing Walsh group's compounds through Ouro routes

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Structure

Formula: CsPbI₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 6.391 Å6.391 Å6.391 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 261.07 Å³
Density: 4.58 g/cm³

Attribution

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

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Size: 829 B
Type: .cif file
Downloads: 0

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Perovskite phase stability meets synthesis prediction: testing Walsh group's compounds through Ouro routes

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Overview

CsPbI3 cubic Pm-3m - relaxed

Overview

Structure

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Structure

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