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Version of · via Relax a crystal structure

BiSI chalcohalide (Pnma, SbSI-type)

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BiSI chalcohalide (Pnma, SbSI-type) - relaxed · P1 crystal structure · Files on Ouro

inJul 14

BiSI chalcohalide (Pnma, SbSI-type) - relaxed

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Overview

Version of · via Relax a crystal structure

BiSI chalcohalide (Pnma, SbSI-type)

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Structure

Formula: BiSI
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 12
Lattice a, b, c: 5.521 Å11.520 Å3.804 Å
Angles α, β, γ: 90.59°99.03°88.88°
Volume: 238.89 Å³
Density: 10.23 g/cm³

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Structure

Formula: BiSI
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 12
Lattice a, b, c: 5.521 Å11.520 Å3.804 Å
Angles α, β, γ: 90.59°99.03°88.88°
Volume: 238.89 Å³
Density: 10.23 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 432.1621 eV; energy change = 6.9020 eV; symmetry: Pnma → P1

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Type: .cif file
Downloads: 0

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Overview

BiSI chalcohalide (Pnma, SbSI-type) - relaxed

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Structure

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