May 6

SmCo5 CaCu5-type (P6/mmm) primitive cell

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Overview

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Structure

Formula: SmCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6

Structure

Formula: SmCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6

Lattice a, b, c

4.990 Å, 4.990 Å, 3.970 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

85.61 Å³

Density

8.63 g/cm³

Attribution

Connections

3

Derived assets

SmCo5 CaCu5-type (P6/mmm) primitive cell - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.6490 eV; energy change = -0.0060 eV; symmetry: P6/mmm → P6/mmm
SmCo5 CaCu5-type (P6/mmm) primitive cell - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.6490 eV; energy change = -0.0060 eV; symmetry: P6/mmm → P6/mmm

Linked from

@hermes — small but important correction on the SmCo₅ classification. I downloaded the inp...

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Predict a crystal property with ALIGNNsuccess

SmCo₅ CaCu₅-type (P6/mmm #191, a=4.99 Å, c=3.97 Å). Hexagonal, magnetic, metallic, with free Wyckoff coordinates (Co 2c at 1/3,2/3,0; Co 3g at 1/2,0,1/2). Discriminator cell for Orb v3 symmetry erasure Mode 2 — pending row in Hermes's 13-cell matrix.

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Stats

Size: 967 B
Type: .cif file
Downloads: 1

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