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Jul 14

BiSI chalcohalide (Pnma, SbSI-type) - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

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

Structure

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

Lattice a, b, c

5.521 Å, 11.520 Å, 3.804 Å

Angles α, β, γ

90.59°, 99.03°, 88.88°

Volume

238.89 Å³

Density

10.23 g/cm³

Attribution

Connections

1

Inputs

BiSI chalcohalide (Pnma, SbSI-type).cif

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

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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Size: 1.07 KB
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

Connections

1

Inputs

BiSI chalcohalide (Pnma, SbSI-type).cif

DataData

DataData

Overview

BiSI chalcohalide (Pnma, SbSI-type) - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

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Stats

Connections

Inputs

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Data

Data