Mg2Sb
传统材料 TRAMP-ID: mp-1094541 · Space group: P-62m (#189)
Basic Information
Formula
Mg2Sb
MP-ID
mp-1094541
Elements
2
Sites
6
Density
3.8856
g/cm³
Volume
145.62
ų
Cell a
5.6463
Å
Cell b
5.6463
Å
Cell c
5.2741
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 |
|---|---|---|---|
| 16.81 | 5.2741 | 40.5 | (0,0,0,1) |
| 18.14 | 4.8899 | 25.6 | (1,0,-1,0) |
| 24.83 | 3.5858 | 24.3 | (1,0,-1,1) |
| 31.69 | 2.8232 | 41.1 | (2,-1,-1,0) |
| 34.00 | 2.6371 | 23.8 | (0,0,0,2) |
| 36.09 | 2.4890 | 100.0 | (2,-1,-1,1) |
| 36.76 | 2.4449 | 4.4 | (2,0,-2,0) |
| 38.80 | 2.3210 | 7.5 | (1,0,-1,2) |
| 40.67 | 2.2182 | 6.6 | (2,0,-2,1) |
| 47.16 | 1.9271 | 26.8 | (2,-1,-1,2) |
| 49.31 | 1.8482 | 1.3 | (2,1,-3,0) |
| 49.31 | 1.8482 | 2.5 | (3,-1,-2,0) |
| 50.93 | 1.7929 | 2.3 | (2,0,-2,2) |
| 50.93 | 1.7929 | 1.1 | (2,-2,0,2) |
| 52.02 | 1.7580 | 2.1 | (0,0,0,3) |
| 52.46 | 1.7442 | 6.2 | (3,-1,-2,1) |
| 55.55 | 1.6544 | 2.6 | (1,0,-1,3) |
| 56.45 | 1.6300 | 10.7 | (3,0,-3,0) |
| 56.45 | 1.6300 | 5.4 | (3,-3,0,0) |
| 59.35 | 1.5573 | 5.7 | (3,0,-3,1) |
| 59.35 | 1.5573 | 2.9 | (3,-3,0,1) |
| 61.24 | 1.5135 | 1.3 | (2,1,-3,2) |
| 61.24 | 1.5135 | 2.6 | (3,-1,-2,2) |
| 62.21 | 1.4923 | 19.7 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
-0.08869
eV/atom
Energy/atom
-2.55200
eV/atom
Energy above Hull
0.2681
eV/atom
Uncorrected Energy
-2.4880
eV/atom
Volume/atom
24.27
ų
c/a Ratio
0.9341
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.689
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094541
Reference Citation
The crystal structure and related material properties of Mg2Sb were obtained from the Materials Project database (MP-ID: mp-1094541, 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_Mg2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64631952
_cell_length_b 5.64631952
_cell_length_c 5.27410100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999434
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sb
_chemical_formula_sum 'Mg4 Sb2'
_cell_volume 145.61630276
_cell_formula_units_Z 2
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 0.33358800 0.00000000 1.0
Mg Mg1 1 0.66641200 0.66641200 0.00000000 1.0
Mg Mg2 1 0.33358800 0.00000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb4 1 0.66666700 0.33333300 0.50000000 1.0
Sb Sb5 1 0.33333300 0.66666700 0.50000000 1.0
