Basic Information
Formula
Tm2CuAu
MP-ID
mp-979044
Elements
3
Sites
4
Density
11.7137
g/cm³
Volume
84.83
ų
Cell a
4.9319
Å
Cell b
4.9319
Å
Cell c
4.9319
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
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 |
|---|---|---|---|
| 22.07 | 4.0269 | 10.4 | (1,1,1) |
| 25.54 | 3.4874 | 1.6 | (1,1,0) |
| 36.44 | 2.4660 | 100.0 | (2,1,1) |
| 43.01 | 2.1030 | 5.9 | (2,2,1) |
| 52.48 | 1.7437 | 17.6 | (2,2,0) |
| 57.60 | 1.6001 | 2.6 | (3,1,1) |
| 65.57 | 1.4237 | 36.0 | (3,3,2) |
| 70.11 | 1.3423 | 2.0 | (3,3,3) |
| 77.40 | 1.2330 | 11.3 | (4,2,2) |
| 81.67 | 1.1790 | 2.1 | (4,3,2) |
| 88.70 | 1.1028 | 16.6 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.58202
eV/atom
Energy/atom
-4.66654
eV/atom
Energy above Hull
0.0139
eV/atom
Uncorrected Energy
-4.6665
eV/atom
Volume/atom
21.21
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
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
86.553
GPa
GVRH
40.594
GPa
Young's Modulus E
105.317
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.132
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.002
Lame λ
59.490
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.500
Element Family
Lanthanide
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
4.5606
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.057%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5352
smaller = more stable mixing
VEC
12.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.000
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-979044
Reference Citation
The crystal structure and related material properties of Tm2CuAu were obtained from the Materials Project database (MP-ID: mp-979044, 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_Tm2CuAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93191848
_cell_length_b 4.93191848
_cell_length_c 4.93191848
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2CuAu
_chemical_formula_sum 'Tm2 Cu1 Au1'
_cell_volume 84.82671916
_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
Tm Tm0 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Au Au3 1 0.00000000 0.00000000 0.00000000 1.0
