Basic Information
Formula
ZrAs
MP-ID
mp-10054
Elements
2
Sites
2
Density
6.7825
g/cm³
Volume
40.68
ų
Cell a
3.8603
Å
Cell b
3.8603
Å
Cell c
3.8603
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.31 | 3.1519 | 2.0 | (1,0,0) |
| 32.81 | 2.7297 | 100.0 | (1,0,1) |
| 32.81 | 2.7297 | 50.0 | (1,1,0) |
| 47.08 | 1.9302 | 35.6 | (1,2,1) |
| 47.08 | 1.9302 | 53.5 | (2,1,1) |
| 47.08 | 1.9302 | 17.8 | (1,0,-1) |
| 58.57 | 1.5760 | 18.3 | (0,2,0) |
| 58.57 | 1.5760 | 9.1 | (2,0,0) |
| 58.57 | 1.5760 | 9.1 | (0,0,2) |
| 68.78 | 1.3648 | 11.1 | (2,0,2) |
| 68.78 | 1.3648 | 5.6 | (2,2,0) |
| 78.32 | 1.2207 | 11.5 | (1,3,2) |
| 78.32 | 1.2207 | 7.7 | (3,1,2) |
| 78.32 | 1.2207 | 15.4 | (3,2,1) |
| 78.32 | 1.2207 | 7.7 | (1,2,-1) |
| 78.32 | 1.2207 | 3.8 | (2,1,-1) |
| 87.54 | 1.1144 | 3.0 | (0,3,1) |
| 87.54 | 1.1144 | 11.8 | (3,3,2) |
| 87.55 | 1.1144 | 8.9 | (3,0,1) |
| 87.55 | 1.1144 | 8.9 | (3,1,0) |
| 87.55 | 1.1144 | 3.0 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-1.07404
eV/atom
Energy/atom
-7.68295
eV/atom
Energy above Hull
0.0627
eV/atom
Uncorrected Energy
-20.0025
eV/atom
Volume/atom
20.34
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
117.397
GPa
GVRH
51.514
GPa
Young's Modulus E
134.822
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.279
Vickers Hardness Est.
4.655
GPa
Ductility
Brittle
Anisotropy
2.525
Lame λ
83.054
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.5250
Homogeneous Poisson ν
0.3090
Debye Temperature
410.4
K
Sound Velocity
3,081.7
m/s
Homogeneity
0.3090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10054
Reference Citation
The crystal structure and related material properties of ZrAs were obtained from the Materials Project database (MP-ID: mp-10054, 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_ZrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86030508
_cell_length_b 3.86030555
_cell_length_c 3.86030493
_cell_angle_alpha 59.99998771
_cell_angle_beta 59.99998372
_cell_angle_gamma 60.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAs
_chemical_formula_sum 'Zr1 As1'
_cell_volume 40.67708657
_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 0.50000000 0.50000000 0.50000000 1.0
As As1 1 -0.00000000 -0.00000000 0.00000000 1.0
