Basic Information
Formula
LuZrCo2
MP-ID
mp-865461
Elements
3
Sites
4
Density
9.4341
g/cm³
Volume
67.60
ų
Cell a
4.5716
Å
Cell b
4.5708
Å
Cell c
4.5737
Å
α Angle
60.02
°
β Angle
60.02
°
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 |
|---|---|---|---|
| 23.82 | 3.7355 | 14.7 | (0,0,1) |
| 23.84 | 3.7331 | 14.8 | (1,0,0) |
| 23.84 | 3.7326 | 14.8 | (1,1,1) |
| 23.84 | 3.7325 | 14.8 | (0,1,0) |
| 27.59 | 3.2334 | 33.6 | (1,0,1) |
| 27.59 | 3.2332 | 33.6 | (1,1,0) |
| 27.59 | 3.2331 | 33.6 | (0,1,1) |
| 39.40 | 2.2870 | 100.0 | (1,0,-1) |
| 39.40 | 2.2868 | 100.0 | (1,1,2) |
| 39.40 | 2.2868 | 100.0 | (0,1,-1) |
| 39.42 | 2.2858 | 99.8 | (2,1,1) |
| 39.42 | 2.2857 | 99.8 | (1,-1,0) |
| 39.43 | 2.2854 | 99.8 | (1,2,1) |
| 46.56 | 1.9504 | 2.8 | (1,0,2) |
| 46.56 | 1.9504 | 2.8 | (1,1,-1) |
| 46.57 | 1.9504 | 2.8 | (0,1,2) |
| 46.58 | 1.9498 | 2.7 | (2,1,0) |
| 46.58 | 1.9497 | 2.7 | (2,1,2) |
| 46.58 | 1.9497 | 2.7 | (1,-1,-1) |
| 46.58 | 1.9496 | 2.7 | (1,-1,1) |
| 46.59 | 1.9495 | 2.7 | (1,2,0) |
| 46.59 | 1.9495 | 2.7 | (1,2,2) |
| 46.59 | 1.9494 | 2.7 | (2,0,1) |
| 46.60 | 1.9492 | 2.7 | (2,2,1) |
Energy Properties
Formation Energy/atom
-0.28186
eV/atom
Energy/atom
-7.11592
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.1380
eV/atom
Volume/atom
16.90
ų
c/a Ratio
1.0005
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3299
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.019670
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 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
0.8000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.976%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2908
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.500
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-865461
Reference Citation
The crystal structure and related material properties of LuZrCo2 were obtained from the Materials Project database (MP-ID: mp-865461, 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_LuZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57155428
_cell_length_b 4.57076926
_cell_length_c 4.57368005
_cell_angle_alpha 60.02062104
_cell_angle_beta 60.01998410
_cell_angle_gamma 60.00250423
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZrCo2
_chemical_formula_sum 'Lu1 Zr1 Co2'
_cell_volume 67.59979671
_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
Lu Lu0 1 0.24999826 0.25000067 0.25000104 1.0
Zr Zr1 1 0.74999697 0.75000270 0.75000038 1.0
Co Co2 1 0.49993992 0.49984723 0.50033286 1.0
Co Co3 1 0.00006385 0.00014839 0.99966572 1.0
