Basic Information
Formula
Zn7Mo
MP-ID
mp-644500
Elements
2
Sites
8
Density
8.0334
g/cm³
Volume
114.47
ų
Cell a
5.4501
Å
Cell b
5.4501
Å
Cell c
5.4501
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.95 | 4.4500 | 1.3 | (1,1,1) |
| 19.95 | 4.4500 | 2.6 | (0,1,0) |
| 19.95 | 4.4500 | 1.3 | (1,0,0) |
| 23.08 | 3.8538 | 1.8 | (1,1,0) |
| 40.54 | 2.2250 | 100.0 | (2,2,2) |
| 40.54 | 2.2250 | 100.0 | (0,0,2) |
| 40.54 | 2.2250 | 100.0 | (0,2,0) |
| 40.54 | 2.2250 | 100.0 | (2,0,0) |
| 47.17 | 1.9269 | 63.7 | (2,0,2) |
| 47.17 | 1.9269 | 63.7 | (2,2,0) |
| 47.17 | 1.9269 | 63.7 | (0,2,2) |
| 68.92 | 1.3625 | 19.2 | (2,2,4) |
| 68.92 | 1.3625 | 38.3 | (4,2,2) |
| 68.92 | 1.3625 | 19.2 | (0,2,-2) |
| 68.92 | 1.3625 | 38.3 | (2,0,-2) |
| 83.13 | 1.1620 | 11.2 | (4,2,4) |
| 83.13 | 1.1620 | 11.2 | (2,4,4) |
| 83.13 | 1.1620 | 22.4 | (4,4,2) |
| 83.13 | 1.1620 | 11.2 | (2,4,0) |
| 83.13 | 1.1620 | 33.6 | (4,0,2) |
| 83.13 | 1.1620 | 33.6 | (2,2,-2) |
| 83.13 | 1.1620 | 11.2 | (2,-2,-2) |
| 87.73 | 1.1125 | 9.9 | (4,4,4) |
| 87.73 | 1.1125 | 9.9 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.00444
eV/atom
Energy/atom
-11.06022
eV/atom
Energy above Hull
0.0258
eV/atom
Uncorrected Energy
-11.0602
eV/atom
Volume/atom
14.31
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
101.103
GPa
GVRH
45.801
GPa
Young's Modulus E
119.377
GPa
Poisson Ratio ν
0.303
Pugh Ratio K/G
2.207
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.163
Lame λ
70.569
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.845
Family
Zn-based Alloy
Matrix Element
Zn · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644500
Reference Citation
The crystal structure and related material properties of Zn7Mo were obtained from the Materials Project database (MP-ID: mp-644500, 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_Zn7Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45014074
_cell_length_b 5.45014074
_cell_length_c 5.45014217
_cell_angle_alpha 59.99997391
_cell_angle_beta 59.99994790
_cell_angle_gamma 59.99995648
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn7Mo
_chemical_formula_sum 'Zn7 Mo1'
_cell_volume 114.47426615
_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
Zn Zn0 1 0.50000000 -0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 -0.00000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.00000000 -0.00000000 0.50000000 1.0
Zn Zn5 1 0.00000000 0.50000000 -0.00000000 1.0
Zn Zn6 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo7 1 -0.00000000 0.00000000 0.00000000 1.0
