Mg7Sb
传统材料 TRAMP-ID: mp-1016270 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg7Sb
MP-ID
mp-1016270
Elements
2
Sites
8
Density
2.6271
g/cm³
Volume
184.50
ų
Cell a
6.3283
Å
Cell b
6.3283
Å
Cell c
5.3198
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 |
|---|---|---|---|
| 16.17 | 5.4805 | 48.8 | (1,0,-1,0) |
| 16.17 | 5.4805 | 24.4 | (1,-1,0,0) |
| 16.66 | 5.3198 | 23.0 | (0,0,0,1) |
| 23.30 | 3.8172 | 63.8 | (1,0,-1,1) |
| 28.20 | 3.1642 | 19.7 | (2,-1,-1,0) |
| 32.68 | 2.7403 | 29.3 | (2,0,-2,0) |
| 32.68 | 2.7403 | 14.6 | (2,-2,0,0) |
| 32.94 | 2.7195 | 26.3 | (2,-1,-1,1) |
| 33.70 | 2.6599 | 41.5 | (0,0,0,2) |
| 36.90 | 2.4361 | 100.0 | (2,0,-2,1) |
| 36.90 | 2.4361 | 50.0 | (2,-2,0,1) |
| 37.59 | 2.3930 | 18.2 | (1,0,-1,2) |
| 43.70 | 2.0714 | 4.1 | (2,1,-3,0) |
| 43.70 | 2.0714 | 8.1 | (3,-1,-2,0) |
| 44.50 | 2.0361 | 11.4 | (2,-1,-1,2) |
| 47.08 | 1.9303 | 18.9 | (3,-1,-2,1) |
| 47.65 | 1.9086 | 19.9 | (2,0,-2,2) |
| 47.65 | 1.9086 | 10.0 | (2,-2,0,2) |
| 49.92 | 1.8268 | 2.7 | (3,0,-3,0) |
| 49.92 | 1.8268 | 1.3 | (3,-3,0,0) |
| 51.54 | 1.7733 | 1.2 | (0,0,0,3) |
| 53.00 | 1.7278 | 4.5 | (3,0,-3,1) |
| 53.00 | 1.7278 | 2.2 | (3,-3,0,1) |
| 54.38 | 1.6872 | 6.3 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
-0.05549
eV/atom
Energy/atom
-1.99827
eV/atom
Energy above Hull
0.0783
eV/atom
Uncorrected Energy
-1.9743
eV/atom
Volume/atom
23.06
ų
c/a Ratio
0.8406
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.810
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016270
Reference Citation
The crystal structure and related material properties of Mg7Sb were obtained from the Materials Project database (MP-ID: mp-1016270, 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_Mg7Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32833090
_cell_length_b 6.32833090
_cell_length_c 5.31983100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998845
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Sb
_chemical_formula_sum 'Mg7 Sb1'
_cell_volume 184.50446350
_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 0.83381800 0.66763700 0.50000000 1.0
Mg Mg1 1 0.33236300 0.16618200 0.50000000 1.0
Mg Mg2 1 0.83381800 0.16618200 0.50000000 1.0
Mg Mg3 1 0.50070300 0.49929700 0.00000000 1.0
Mg Mg4 1 0.99859500 0.49929700 0.00000000 1.0
Mg Mg5 1 0.50070300 0.00140500 0.00000000 1.0
Mg Mg6 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb7 1 0.33333300 0.66666700 0.50000000 1.0
