Mg7Mo
传统材料 TRAMP-ID: mp-1016281 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg7Mo
MP-ID
mp-1016281
Elements
2
Sites
8
Density
2.6745
g/cm³
Volume
165.20
ų
Cell a
6.2177
Å
Cell b
6.2177
Å
Cell c
4.9341
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 16.46 | 5.3847 | 62.8 | (1,0,-1,0) |
| 17.98 | 4.9341 | 14.9 | (0,0,0,1) |
| 24.47 | 3.6378 | 12.4 | (1,-1,0,1) |
| 24.47 | 3.6378 | 24.7 | (1,0,-1,1) |
| 28.72 | 3.1089 | 14.6 | (2,-1,-1,0) |
| 33.28 | 2.6924 | 14.4 | (2,-2,0,0) |
| 33.28 | 2.6924 | 28.8 | (2,0,-2,0) |
| 34.09 | 2.6303 | 17.7 | (2,-1,-1,1) |
| 36.42 | 2.4671 | 37.3 | (0,0,0,2) |
| 38.08 | 2.3634 | 50.0 | (2,-2,0,1) |
| 38.08 | 2.3634 | 100.0 | (2,0,-2,1) |
| 40.21 | 2.2429 | 13.0 | (1,0,-1,2) |
| 44.52 | 2.0352 | 6.2 | (3,-1,-2,0) |
| 47.02 | 1.9325 | 7.2 | (2,-1,-1,2) |
| 48.38 | 1.8815 | 17.1 | (3,-1,-2,1) |
| 50.15 | 1.8189 | 25.9 | (2,0,-2,2) |
| 50.87 | 1.7949 | 2.0 | (3,0,-3,0) |
| 54.39 | 1.6868 | 1.6 | (3,-3,0,1) |
| 54.39 | 1.6868 | 3.2 | (3,0,-3,1) |
| 58.69 | 1.5730 | 3.1 | (1,0,-1,3) |
| 58.82 | 1.5700 | 5.3 | (3,-1,-2,2) |
| 59.46 | 1.5544 | 24.8 | (4,-2,-2,0) |
| 62.16 | 1.4935 | 2.2 | (4,-1,-3,0) |
| 62.16 | 1.4935 | 1.1 | (3,1,-4,0) |
Energy Properties
Formation Energy/atom
0.23357
eV/atom
Energy/atom
-2.54880
eV/atom
Energy above Hull
0.2336
eV/atom
Uncorrected Energy
-2.5488
eV/atom
Volume/atom
20.65
ų
c/a Ratio
0.7936
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5762
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.003490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.707
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016281
Reference Citation
The crystal structure and related material properties of Mg7Mo were obtained from the Materials Project database (MP-ID: mp-1016281, 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_Mg7Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21772852
_cell_length_b 6.21772852
_cell_length_c 4.93412800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000551
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Mo
_chemical_formula_sum 'Mg7 Mo1'
_cell_volume 165.19790320
_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
Mg Mg0 1 0.83450600 0.66901100 0.00000000 1.0
Mg Mg1 1 0.83450600 0.16549400 0.00000000 1.0
Mg Mg2 1 0.33098900 0.16549400 0.00000000 1.0
Mg Mg3 1 0.64855300 0.82427600 0.50000000 1.0
Mg Mg4 1 0.17572400 0.82427600 0.50000000 1.0
Mg Mg5 1 0.17572400 0.35144700 0.50000000 1.0
Mg Mg6 1 0.66666700 0.33333300 0.50000000 1.0
Mo Mo7 1 0.33333300 0.66666700 0.00000000 1.0
