ZnCuMo
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631379 · Space group: F-43m (#216)
Basic Information
Formula
ZnCuMo
MP-ID
mp-631379
Elements
3
Sites
3
Density
7.2647
g/cm³
Volume
51.41
ų
Cell a
4.1736
Å
Cell b
4.1736
Å
Cell c
4.1736
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.15 | 3.4077 | 45.2 | (1,1,1) |
| 30.29 | 2.9512 | 4.4 | (1,1,0) |
| 43.36 | 2.0868 | 100.0 | (2,1,1) |
| 51.34 | 1.7796 | 20.1 | (2,2,1) |
| 53.80 | 1.7039 | 1.1 | (2,2,2) |
| 62.99 | 1.4756 | 15.5 | (2,2,0) |
| 69.41 | 1.3541 | 8.0 | (3,2,2) |
| 71.48 | 1.3198 | 1.1 | (3,2,1) |
| 79.56 | 1.2048 | 31.0 | (3,3,2) |
| 85.48 | 1.1359 | 6.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.96749
eV/atom
Energy/atom
-4.43404
eV/atom
Energy above Hull
1.0280
eV/atom
Uncorrected Energy
-4.4340
eV/atom
Volume/atom
17.14
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
0.4568
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008890
μB/ų
Elastic Properties
KVRH
110.550
GPa
GVRH
-7.327
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.534
Pugh Ratio K/G
-15.088
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-18.619
Lame λ
115.435
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.333
Element Family
3d-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
1.3545
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.364%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2082
smaller = more stable mixing
VEC
9.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
11.119
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
0.395
Family
Zn-rich Multi-Component
Matrix Element
Zn · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-18.6190
Homogeneous Poisson ν
0.5340
Homogeneity
0.5340
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631379
Reference Citation
The crystal structure and related material properties of ZnCuMo were obtained from the Materials Project database (MP-ID: mp-631379, 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_ZnCuMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17358888
_cell_length_b 4.17358888
_cell_length_c 4.17358888
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCuMo
_chemical_formula_sum 'Zn1 Cu1 Mo1'
_cell_volume 51.40602255
_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
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo2 1 0.75000000 0.75000000 0.75000000 1.0
