May 9

TiVSi C14 Laves reference CIF (a=4.73) - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

88

Structure

Formula: Ti₂VSi₆
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 18

Structure

Formula: Ti₂VSi₆
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 18

Lattice a, b, c

7.078 Å, 6.351 Å, 7.966 Å

Angles α, β, γ

100.02°, 68.70°, 127.21°

Volume

265.21 Å³

Density

3.95 g/cm³

Attribution

Connections

2

Inputs

TiVSi C14 Laves reference CIF (a=4.73)
.cif
C14 MgZn2-type P6_3/mmc reference CIF for TiVSi with V on 2d Wyckoff site. 12 atoms, a=4.730 Å, c/a=1.630, γ=120°. Part of the 2d-site discriminator matrix extension: testing V (d³) against the non-monotonic 3d pattern.

Linked from

V on the 2d site collapses. TiVSi C14 (proper 12-atom reference CIF, P6₃/mmc, a=4.73 Å, c/...

ActionsTools that work with this file

Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -119.9370 eV; energy change = -324.9088 eV; symmetry: P6_3/mmc → P1

ARR license

8

Stats

Size: 1.33 KB
Type: .cif file
Downloads: 0

Join to comment

46