Basic Information
Formula
TaCuRh2
MP-ID
mp-867771
Elements
3
Sites
4
Density
13.1663
g/cm³
Volume
56.79
ų
Cell a
4.3146
Å
Cell b
4.3146
Å
Cell c
4.3146
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.28 | 3.5228 | 7.0 | (0,0,1) |
| 25.28 | 3.5228 | 14.0 | (0,1,0) |
| 25.28 | 3.5228 | 7.0 | (1,0,0) |
| 29.27 | 3.0509 | 1.5 | (1,1,0) |
| 41.88 | 2.1573 | 33.3 | (0,1,-1) |
| 41.88 | 2.1573 | 33.3 | (1,1,2) |
| 41.88 | 2.1573 | 33.3 | (1,2,1) |
| 41.88 | 2.1573 | 100.0 | (1,0,-1) |
| 49.55 | 1.8397 | 3.6 | (1,2,0) |
| 49.55 | 1.8397 | 4.9 | (1,-1,1) |
| 49.55 | 1.8397 | 2.4 | (2,2,1) |
| 49.55 | 1.8397 | 3.6 | (2,1,0) |
| 60.71 | 1.5254 | 21.9 | (2,2,0) |
| 60.71 | 1.5254 | 10.9 | (0,2,2) |
| 66.83 | 1.3998 | 1.0 | (0,2,-1) |
| 66.83 | 1.3998 | 1.0 | (2,2,3) |
| 66.83 | 1.3998 | 1.0 | (1,0,-2) |
| 66.83 | 1.3998 | 1.0 | (1,-2,0) |
| 66.83 | 1.3998 | 1.0 | (3,1,1) |
| 76.48 | 1.2455 | 5.5 | (1,0,3) |
| 76.48 | 1.2455 | 11.0 | (1,1,-2) |
| 76.48 | 1.2455 | 11.0 | (0,1,3) |
| 76.48 | 1.2455 | 11.0 | (3,2,3) |
| 76.48 | 1.2455 | 11.0 | (0,3,1) |
Energy Properties
Formation Energy/atom
-0.48641
eV/atom
Energy/atom
-27.41418
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.4142
eV/atom
Volume/atom
14.20
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
224.467
GPa
GVRH
40.955
GPa
Young's Modulus E
115.821
GPa
Poisson Ratio ν
0.414
Pugh Ratio K/G
5.481
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
30.226
Lame λ
197.164
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.7455
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.825%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3226
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.441
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867771
Reference Citation
The crystal structure and related material properties of TaCuRh2 were obtained from the Materials Project database (MP-ID: mp-867771, 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_TaCuRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31455060
_cell_length_b 4.31455205
_cell_length_c 4.31455276
_cell_angle_alpha 60.00001643
_cell_angle_beta 59.99999452
_cell_angle_gamma 59.99998905
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCuRh2
_chemical_formula_sum 'Ta1 Cu1 Rh2'
_cell_volume 56.79264110
_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 0.75000100 0.75000100 0.75000100 1.0
Cu Cu1 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh2 1 0.00000000 0.00000000 0.00000100 1.0
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1.0
