Mg3Sb
传统材料 TRAMP-ID: mp-1094709 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg3Sb
MP-ID
mp-1094709
Elements
2
Sites
4
Density
3.3274
g/cm³
Volume
97.15
ų
Cell a
3.3371
Å
Cell b
3.3371
Å
Cell c
10.0737
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 |
|---|---|---|---|
| 8.78 | 10.0737 | 100.0 | (0,0,0,1) |
| 17.61 | 5.0369 | 23.3 | (0,0,0,2) |
| 26.55 | 3.3579 | 9.7 | (0,0,0,3) |
| 30.94 | 2.8900 | 21.8 | (1,0,-1,0) |
| 30.94 | 2.8900 | 10.9 | (1,-1,0,0) |
| 32.22 | 2.7779 | 21.6 | (1,0,-1,1) |
| 32.22 | 2.7779 | 10.8 | (1,-1,0,1) |
| 35.65 | 2.5184 | 17.5 | (0,0,0,4) |
| 35.82 | 2.5067 | 55.9 | (1,0,-1,2) |
| 35.82 | 2.5067 | 28.0 | (1,-1,0,2) |
| 41.21 | 2.1904 | 15.4 | (1,0,-1,3) |
| 44.99 | 2.0148 | 1.8 | (0,0,0,5) |
| 47.91 | 1.8987 | 19.0 | (1,0,-1,4) |
| 54.67 | 1.6790 | 1.2 | (0,0,0,6) |
| 55.04 | 1.6685 | 4.9 | (1,1,-2,0) |
| 55.04 | 1.6685 | 9.7 | (2,-1,-1,0) |
| 55.61 | 1.6528 | 4.8 | (1,0,-1,5) |
| 55.61 | 1.6528 | 2.4 | (1,-1,0,5) |
| 55.85 | 1.6461 | 2.1 | (1,1,-2,1) |
| 55.85 | 1.6461 | 4.2 | (2,-1,-1,1) |
| 58.25 | 1.5839 | 5.8 | (2,-1,-1,2) |
| 62.12 | 1.4942 | 1.7 | (1,1,-2,3) |
| 62.12 | 1.4942 | 3.5 | (2,-1,-1,3) |
| 64.15 | 1.4518 | 14.5 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
-0.01077
eV/atom
Energy/atom
-2.26588
eV/atom
Energy above Hull
0.2568
eV/atom
Uncorrected Energy
-2.2179
eV/atom
Volume/atom
24.29
ų
c/a Ratio
3.0187
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0153
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.715
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094709
Reference Citation
The crystal structure and related material properties of Mg3Sb were obtained from the Materials Project database (MP-ID: mp-1094709, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33706966
_cell_length_b 3.33706966
_cell_length_c 10.07374200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Sb
_chemical_formula_sum 'Mg3 Sb1'
_cell_volume 97.15206359
_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
Mg Mg1 1 0.66666700 0.33333300 0.75507900 1.0
Mg Mg2 1 0.66666700 0.33333300 0.24492100 1.0
Sb Sb3 1 0.00000000 0.00000000 0.50000000 1.0
