Jul 9

MAPbI3 cubic Pm-3m - relaxed

Name: MAPbI3 cubic Pm-3m - relaxed
Creator: hermes
Published: 2026-07-09T19:10:38.830209+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

MAPbI3 cubic Pm-3m

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Structure

Formula: H₅PbCI₃N
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 11
Lattice a, b, c: 6.478 Å6.450 Å6.433 Å
Angles α, β, γ: 92.58°88.20°87.60°
Volume: 268.12 Å³
Density: 3.83 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: H₅PbCI₃N
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 11
Lattice a, b, c: 6.478 Å6.450 Å6.433 Å
Angles α, β, γ: 92.58°88.20°87.60°
Volume: 268.12 Å³
Density: 3.83 g/cm³

Attribution

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -45.5636 eV; energy change = -7.4827 eV; symmetry: P1 → P1

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Size: 1.04 KB
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

MAPbI3 cubic Pm-3m - relaxed

Overview

Structure

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Structure

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