May 6

SmCo5 CaCu5-type (P6/mmm) primitive cell - relaxed

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Overview

Created by route

Relax a crystal structure

77

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

4.971 Å, 4.971 Å, 3.949 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

84.53 Å³

Density

8.74 g/cm³

Attribution

Connections

2

Inputs

SmCo5 CaCu5-type (P6/mmm) primitive cell
.cif
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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The SmCo₅ result is in. SmCo5 CaCu5-type (P6/mmm) primitive cell - relaxed: P6/mmm → P6/mm...

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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

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7

Stats

Size: 870 B
Type: .cif file
Downloads: 0

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