Basic Information
Formula
ZrCoAs
MP-ID
mp-961689
Elements
3
Sites
3
Density
6.2837
g/cm³
Volume
59.48
ų
Cell a
4.3816
Å
Cell b
4.3816
Å
Cell c
4.3816
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.89 | 3.5775 | 43.2 | (1,1,1) |
| 28.82 | 3.0982 | 5.4 | (1,1,0) |
| 41.21 | 2.1908 | 100.0 | (2,1,1) |
| 48.74 | 1.8683 | 20.0 | (2,2,1) |
| 51.06 | 1.7888 | 1.4 | (2,2,2) |
| 59.69 | 1.5491 | 16.1 | (2,2,0) |
| 65.68 | 1.4216 | 8.0 | (3,2,2) |
| 67.61 | 1.3856 | 1.7 | (3,2,1) |
| 75.11 | 1.2649 | 31.8 | (3,1,0) |
| 80.55 | 1.1925 | 5.9 | (3,3,3) |
| 89.46 | 1.0954 | 10.3 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.02669
eV/atom
Energy/atom
-6.81044
eV/atom
Energy above Hull
0.7312
eV/atom
Uncorrected Energy
-6.8104
eV/atom
Volume/atom
19.83
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
1.1547
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.019410
μB/ų
Elastic Properties
KVRH
90.741
GPa
GVRH
-24.859
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-3.650
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.215
Lame λ
107.314
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0.8331
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.470%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3520
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.222
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-961689
Reference Citation
The crystal structure and related material properties of ZrCoAs were obtained from the Materials Project database (MP-ID: mp-961689, 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_ZrCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38155323
_cell_length_b 4.38155323
_cell_length_c 4.38155323
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoAs
_chemical_formula_sum 'Zr1 Co1 As1'
_cell_volume 59.47976968
_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 0.25000000 0.25000000 0.25000000 1.0
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
As As2 1 0.00000000 0.00000000 0.00000000 1.0
