Mg5Sb
传统材料 TRAMP-ID: mp-1094540 · Space group: P-62m (#189)
Basic Information
Formula
Mg5Sb
MP-ID
mp-1094540
Elements
2
Sites
6
Density
2.8644
g/cm³
Volume
141.04
ų
Cell a
5.7052
Å
Cell b
5.7052
Å
Cell c
5.0034
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 17.73 | 5.0034 | 18.2 | (0,0,0,1) |
| 17.95 | 4.9408 | 51.3 | (1,0,-1,0) |
| 25.33 | 3.5156 | 48.6 | (1,0,-1,1) |
| 31.36 | 2.8526 | 33.9 | (2,-1,-1,0) |
| 35.90 | 2.5017 | 21.8 | (0,0,0,2) |
| 36.25 | 2.4781 | 100.0 | (2,-1,-1,1) |
| 36.37 | 2.4704 | 3.3 | (2,-2,0,0) |
| 36.37 | 2.4704 | 6.5 | (2,0,-2,0) |
| 40.41 | 2.2319 | 13.2 | (1,0,-1,2) |
| 40.73 | 2.2151 | 4.1 | (2,-2,0,1) |
| 40.73 | 2.2151 | 8.3 | (2,0,-2,1) |
| 48.39 | 1.8809 | 19.7 | (2,-1,-1,2) |
| 48.76 | 1.8675 | 2.7 | (3,-2,-1,0) |
| 48.76 | 1.8675 | 5.3 | (3,-1,-2,0) |
| 52.03 | 1.7578 | 6.9 | (2,0,-2,2) |
| 52.29 | 1.7496 | 8.4 | (3,-1,-2,1) |
| 52.29 | 1.7496 | 4.2 | (2,1,-3,1) |
| 55.82 | 1.6470 | 5.9 | (3,-3,0,0) |
| 55.82 | 1.6469 | 11.7 | (3,0,-3,0) |
| 58.40 | 1.5802 | 4.7 | (1,0,-1,3) |
| 59.05 | 1.5644 | 1.5 | (3,-3,0,1) |
| 59.05 | 1.5644 | 3.0 | (3,0,-3,1) |
| 62.01 | 1.4965 | 7.7 | (3,-1,-2,2) |
| 64.75 | 1.4398 | 17.4 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
-0.04867
eV/atom
Energy/atom
-2.09556
eV/atom
Energy above Hull
0.1297
eV/atom
Uncorrected Energy
-2.0636
eV/atom
Volume/atom
23.51
ų
c/a Ratio
0.8770
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
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 · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.791
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094540
Reference Citation
The crystal structure and related material properties of Mg5Sb were obtained from the Materials Project database (MP-ID: mp-1094540, 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_Mg5Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70518463
_cell_length_b 5.70518463
_cell_length_c 5.00343600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000726
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Sb
_chemical_formula_sum 'Mg5 Sb1'
_cell_volume 141.03871919
_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 0.66097300 0.00000000 1.0
Mg Mg1 1 0.66097300 0.00000000 0.00000000 1.0
Mg Mg2 1 0.33902700 0.33902700 0.00000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg4 1 0.33333300 0.66666700 0.50000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
