Basic Information
Formula
ZrCu2Hg
MP-ID
mp-981312
Elements
3
Sites
4
Density
10.5570
g/cm³
Volume
65.89
ų
Cell a
4.5336
Å
Cell b
4.5336
Å
Cell c
4.5336
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 |
|---|---|---|---|
| 24.04 | 3.7017 | 14.3 | (1,1,1) |
| 27.83 | 3.2058 | 16.3 | (1,1,0) |
| 39.76 | 2.2668 | 100.0 | (2,1,1) |
| 47.01 | 1.9332 | 8.1 | (2,2,1) |
| 49.23 | 1.8509 | 4.9 | (2,2,2) |
| 57.50 | 1.6029 | 16.6 | (2,2,0) |
| 63.22 | 1.4709 | 3.5 | (3,2,2) |
| 65.06 | 1.4337 | 6.7 | (3,2,1) |
| 72.18 | 1.3088 | 33.2 | (3,3,2) |
| 77.33 | 1.2339 | 2.8 | (3,3,3) |
| 85.72 | 1.1334 | 10.7 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.11683
eV/atom
Energy/atom
-4.38078
eV/atom
Energy above Hull
0.0247
eV/atom
Uncorrected Energy
-4.3808
eV/atom
Volume/atom
16.47
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
122.147
GPa
GVRH
47.151
GPa
Young's Modulus E
125.327
GPa
Poisson Ratio ν
0.329
Pugh Ratio K/G
2.591
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.652
Lame λ
90.713
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-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
0.6131
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.957%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2644
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.900
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-981312
Reference Citation
The crystal structure and related material properties of ZrCu2Hg were obtained from the Materials Project database (MP-ID: mp-981312, 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_ZrCu2Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53363917
_cell_length_b 4.53363917
_cell_length_c 4.53363917
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu2Hg
_chemical_formula_sum 'Zr1 Cu2 Hg1'
_cell_volume 65.89096342
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1.0
