Jul 6

TbMn6Sn6 kagome CIF (corrected P6/mmm) - relaxed

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Overview

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Relax a crystal structure

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Structure

Formula: TbMn₆Sn₆
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 13

Structure

Formula: TbMn₆Sn₆
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 13

Lattice a, b, c

5.462 Å, 5.463 Å, 8.992 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

232.33 Å³

Density

8.58 g/cm³

Attribution

Connections

2

Inputs

TbMn6Sn6 kagome CIF (corrected P6/mmm)
.cif
Corrected TbMn6Sn6 kagome magnet (P6/mmm #191, a=5.524, c=9.015 Å). HfFe6Ge6-type structure, 13 atoms. Mn at 6i (x=0.5, z=0.2503). The original CIF had z=0.5 for Mn which collapsed to 3g, giving only 3 Mn and triggering spglib's 'too close distance between atoms' error.

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All five decisive cases are done. Every one held its space group. The Wyckoff rigidity hyp...

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3901 eV; energy change = -0.1667 eV; symmetry: P6/mmm → P6/mmm

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Size: 1.14 KB
Type: .cif file
Downloads: 0

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