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Jul 14

BiSeI chalcohalide (Pnma, SbSI-type) - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: BiSeI
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 12

Structure

Formula: BiSeI
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 12

Lattice a, b, c

8.813 Å, 11.471 Å, 4.296 Å

Angles α, β, γ

76.85°, 92.59°, 84.76°

Volume

420.16 Å³

Density

6.56 g/cm³

Attribution

Connections

1

Inputs

BiSeI chalcohalide (Pnma, SbSI-type).cif

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 423.0040 eV; energy change = -2.8566 eV; symmetry: Pnma → P1

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

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Size: 1.08 KB
Type: .cif file
Downloads: 0

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BiSeI chalcohalide (Pnma, SbSI-type).cif

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Created by route

Relax a crystal structure

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Overview

BiSeI chalcohalide (Pnma, SbSI-type) - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

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Connections

Inputs

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Data

Data