MgSb
传统材料 TRAMP-ID: mp-1097924 · Space group: P-6m2 (#187)
Basic Information
Formula
MgSb
MP-ID
mp-1097924
Elements
2
Sites
2
Density
4.7252
g/cm³
Volume
51.33
ų
Cell a
3.6964
Å
Cell b
3.6964
Å
Cell c
4.3381
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 |
|---|---|---|---|
| 20.47 | 4.3381 | 46.8 | (0,0,0,1) |
| 27.87 | 3.2012 | 59.5 | (1,0,-1,0) |
| 27.87 | 3.2012 | 29.8 | (1,-1,0,0) |
| 34.83 | 2.5758 | 100.0 | (1,0,-1,1) |
| 34.83 | 2.5758 | 50.0 | (1,-1,0,1) |
| 41.64 | 2.1690 | 17.7 | (0,0,0,2) |
| 49.31 | 1.8482 | 10.7 | (1,1,-2,0) |
| 49.31 | 1.8482 | 21.4 | (2,-1,-1,0) |
| 50.85 | 1.7957 | 33.3 | (1,0,-1,2) |
| 53.92 | 1.7003 | 6.9 | (1,1,-2,1) |
| 53.92 | 1.7003 | 13.9 | (2,-1,-1,1) |
| 57.59 | 1.6006 | 7.6 | (2,0,-2,0) |
| 57.59 | 1.6006 | 3.8 | (2,-2,0,0) |
| 61.78 | 1.5016 | 18.3 | (2,0,-2,1) |
| 61.78 | 1.5016 | 9.2 | (2,-2,0,1) |
| 64.43 | 1.4460 | 2.0 | (0,0,0,3) |
| 66.46 | 1.4068 | 8.5 | (1,1,-2,2) |
| 66.46 | 1.4068 | 17.1 | (2,-1,-1,2) |
| 71.61 | 1.3178 | 17.6 | (1,0,-1,3) |
| 73.54 | 1.2879 | 7.3 | (2,0,-2,2) |
| 73.54 | 1.2879 | 3.7 | (2,-2,0,2) |
| 79.16 | 1.2099 | 3.0 | (2,1,-3,0) |
| 79.16 | 1.2099 | 3.0 | (3,-1,-2,0) |
| 79.16 | 1.2099 | 3.0 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
-0.15567
eV/atom
Energy/atom
-3.03540
eV/atom
Energy above Hull
0.2011
eV/atom
Uncorrected Energy
-2.9394
eV/atom
Volume/atom
25.67
ų
c/a Ratio
1.1736
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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 · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.655
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1097924
Reference Citation
The crystal structure and related material properties of MgSb were obtained from the Materials Project database (MP-ID: mp-1097924, 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_MgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69637109
_cell_length_b 3.69637109
_cell_length_c 4.33805200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998366
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSb
_chemical_formula_sum 'Mg1 Sb1'
_cell_volume 51.33062898
_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 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.66666700 0.33333300 0.50000000 1.0
