Jul 5

TiPdBi half-Heusler CIF - relaxed

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Overview

Created by route

Relax a crystal structure

44

Structure

Formula: TiBiPd
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 12

Structure

Formula: TiBiPd
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 12

Lattice a, b, c

6.397 Å, 6.398 Å, 6.397 Å

Angles α, β, γ

90.01°, 90.00°, 90.00°

Volume

261.83 Å³

Density

9.21 g/cm³

Attribution

Connections

2

Inputs

TiPdBi half-Heusler CIF
.cif
TiPdBi half-Heusler (MgAgAs-type, F-43m, a=6.27 Å). Parent compound of SCIGEN-synthesized TiPd0.22Bi0.88.

Derived assets

TiBiPd phase diagram
Phase diagram
Phase diagram of TiBiPd with Orb v3 conservative inf MPA; eabovehull: 0.127863 eV/atom; predicted_stable: False

ActionsTools that work with this file

Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -70.8558 eV; energy change = -0.2780 eV; symmetry: F-43m → F-43m

ARR license

4

Stats

Size: 1.09 KB
Type: .cif file
Downloads: 1

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