Basic Information
Formula
TmCu4Ag
MP-ID
mp-1025116
Elements
3
Sites
6
Density
10.1613
g/cm³
Volume
86.77
ų
Cell a
4.9694
Å
Cell b
4.9694
Å
Cell c
4.9694
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
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 |
|---|---|---|---|
| 21.91 | 4.0575 | 10.9 | (0,0,1) |
| 21.91 | 4.0575 | 10.9 | (1,0,0) |
| 25.35 | 3.5139 | 7.6 | (1,1,0) |
| 36.15 | 2.4847 | 25.0 | (1,1,2) |
| 36.15 | 2.4847 | 100.0 | (1,0,-1) |
| 36.15 | 2.4847 | 25.0 | (1,-1,0) |
| 42.67 | 2.1189 | 91.3 | (1,0,2) |
| 42.67 | 2.1189 | 45.7 | (1,1,-1) |
| 42.67 | 2.1189 | 45.7 | (2,1,0) |
| 42.67 | 2.1189 | 91.3 | (1,-1,1) |
| 44.67 | 2.0287 | 27.5 | (0,0,2) |
| 44.67 | 2.0287 | 27.5 | (2,0,0) |
| 57.13 | 1.6123 | 1.0 | (1,1,3) |
| 57.13 | 1.6123 | 2.0 | (1,0,-2) |
| 57.13 | 1.6123 | 2.0 | (2,0,-1) |
| 57.13 | 1.6123 | 1.0 | (2,-1,0) |
| 58.76 | 1.5715 | 2.1 | (2,1,-1) |
| 65.01 | 1.4345 | 17.6 | (1,0,3) |
| 65.01 | 1.4345 | 8.8 | (1,1,-2) |
| 65.01 | 1.4345 | 8.8 | (3,1,0) |
| 65.01 | 1.4345 | 17.6 | (2,-1,-1) |
| 69.50 | 1.3525 | 10.1 | (0,0,3) |
| 69.50 | 1.3525 | 20.3 | (2,0,3) |
| 69.50 | 1.3525 | 10.2 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.24674
eV/atom
Energy/atom
-16.89076
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8908
eV/atom
Volume/atom
14.46
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
109.243
GPa
GVRH
27.214
GPa
Young's Modulus E
75.382
GPa
Poisson Ratio ν
0.385
Pugh Ratio K/G
4.014
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.041
Lame λ
91.100
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
11.4753
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.518%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2447
smaller = more stable mixing
VEC
11.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.889
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025116
Reference Citation
The crystal structure and related material properties of TmCu4Ag were obtained from the Materials Project database (MP-ID: mp-1025116, 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_TmCu4Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96935316
_cell_length_b 4.96935316
_cell_length_c 4.96935746
_cell_angle_alpha 59.99997138
_cell_angle_beta 59.99997138
_cell_angle_gamma 59.99994276
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCu4Ag
_chemical_formula_sum 'Tm1 Cu4 Ag1'
_cell_volume 86.77299537
_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 0.75000000 0.75000000 0.75000000 1.0
Cu Cu1 1 0.37435204 0.37435204 0.37435104 1.0
Cu Cu2 1 0.87694489 0.37435204 0.37435204 1.0
Cu Cu3 1 0.37435204 0.87694489 0.37435204 1.0
Cu Cu4 1 0.37435204 0.37435204 0.87694589 1.0
Ag Ag5 1 -0.00000000 0.00000000 -0.00000000 1.0
