Basic Information
Formula
ZrMo3
MP-ID
mp-30790
Elements
2
Sites
8
Density
8.9216
g/cm³
Volume
141.10
ų
Cell a
5.2061
Å
Cell b
5.2061
Å
Cell c
5.2061
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3n
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 34.45 | 2.6030 | 33.0 | (2,0,0) |
| 38.67 | 2.3282 | 100.0 | (2,1,0) |
| 42.54 | 2.1254 | 72.1 | (2,1,1) |
| 61.72 | 1.5029 | 8.4 | (2,2,2) |
| 64.54 | 1.4439 | 21.1 | (3,2,0) |
| 67.29 | 1.3914 | 35.4 | (3,2,1) |
| 72.64 | 1.3015 | 14.6 | (4,0,0) |
| 82.94 | 1.1641 | 10.0 | (4,2,0) |
| 85.47 | 1.1361 | 20.1 | (4,2,1) |
| 87.98 | 1.1099 | 8.8 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.22782
eV/atom
Energy/atom
-25.01361
eV/atom
Energy above Hull
0.3321
eV/atom
Uncorrected Energy
-10.0435
eV/atom
Volume/atom
17.64
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
193.868
GPa
GVRH
33.700
GPa
Young's Modulus E
95.563
GPa
Poisson Ratio ν
0.418
Pugh Ratio K/G
5.753
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
8.834
Lame λ
171.401
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.750
Element Family
4d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
8.8340
Homogeneous Poisson ν
0.4180
Debye Temperature
252.2
K
Sound Velocity
2,205.5
m/s
Homogeneity
0.4180
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30790
Reference Citation
The crystal structure and related material properties of ZrMo3 were obtained from the Materials Project database (MP-ID: mp-30790, 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_ZrMo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20606000
_cell_length_b 5.20606000
_cell_length_c 5.20606000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMo3
_chemical_formula_sum 'Zr2 Mo6'
_cell_volume 141.10016031
_cell_formula_units_Z 2
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
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo2 1 0.00000000 0.50000000 0.25000000 1.0
Mo Mo3 1 0.00000000 0.50000000 0.75000000 1.0
Mo Mo4 1 0.50000000 0.75000000 0.00000000 1.0
Mo Mo5 1 0.50000000 0.25000000 0.00000000 1.0
Mo Mo6 1 0.75000000 0.00000000 0.50000000 1.0
Mo Mo7 1 0.25000000 0.00000000 0.50000000 1.0
