TaAuBr
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631566 · Space group: F-43m (#216)
Basic Information
Formula
TaAuBr
MP-ID
mp-631566
Elements
3
Sites
3
Density
12.0551
g/cm³
Volume
63.06
ų
Cell a
4.4678
Å
Cell b
4.4678
Å
Cell c
4.4678
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.40 | 3.6480 | 8.6 | (1,1,1) |
| 28.25 | 3.1592 | 52.6 | (1,1,0) |
| 40.38 | 2.2339 | 100.0 | (2,1,1) |
| 47.74 | 1.9051 | 4.1 | (2,2,1) |
| 50.01 | 1.8240 | 15.2 | (2,2,2) |
| 58.42 | 1.5796 | 17.0 | (2,2,0) |
| 64.26 | 1.4496 | 1.7 | (3,2,2) |
| 66.14 | 1.4129 | 20.0 | (3,2,1) |
| 73.42 | 1.2898 | 35.0 | (3,3,2) |
| 78.69 | 1.2160 | 1.3 | (3,3,3) |
| 87.29 | 1.1170 | 11.6 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.94275
eV/atom
Energy/atom
-4.64983
eV/atom
Energy above Hull
1.5555
eV/atom
Uncorrected Energy
-4.4718
eV/atom
Volume/atom
21.02
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0324
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000510
μB/ų
Elastic Properties
KVRH
96.422
GPa
GVRH
-4.638
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.524
Pugh Ratio K/G
-20.790
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.293
Lame λ
99.514
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.0156
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.493%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6137
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.668
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.190
Family
Ta-rich Multi-Component
Matrix Element
Ta · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2930
Homogeneous Poisson ν
0.5240
Homogeneity
0.5240
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631566
Reference Citation
The crystal structure and related material properties of TaAuBr were obtained from the Materials Project database (MP-ID: mp-631566, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_TaAuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46781318
_cell_length_b 4.46781318
_cell_length_c 4.46781318
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaAuBr
_chemical_formula_sum 'Ta1 Au1 Br1'
_cell_volume 63.06233081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.75000000 0.75000000 0.75000000 1.0
