Mg2Sb
传统材料 TRAMP-ID: mp-1094507 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg2Sb
MP-ID
mp-1094507
Elements
2
Sites
6
Density
3.8247
g/cm³
Volume
147.94
ų
Cell a
3.3132
Å
Cell b
3.3132
Å
Cell c
15.5610
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 |
|---|---|---|---|
| 5.68 | 15.5610 | 96.1 | (0,0,0,1) |
| 11.37 | 7.7805 | 22.2 | (0,0,0,2) |
| 17.09 | 5.1870 | 38.1 | (0,0,0,3) |
| 22.86 | 3.8902 | 5.2 | (0,0,0,4) |
| 28.68 | 3.1122 | 2.9 | (0,0,0,5) |
| 31.17 | 2.8694 | 41.9 | (1,0,-1,0) |
| 31.71 | 2.8218 | 4.3 | (1,-1,0,1) |
| 31.71 | 2.8218 | 8.6 | (1,0,-1,1) |
| 33.28 | 2.6921 | 11.2 | (1,0,-1,2) |
| 34.59 | 2.5935 | 22.1 | (0,0,0,6) |
| 35.76 | 2.5108 | 100.0 | (1,0,-1,3) |
| 39.01 | 2.3092 | 2.4 | (1,-1,0,4) |
| 39.01 | 2.3092 | 4.8 | (1,0,-1,4) |
| 40.58 | 2.2230 | 1.0 | (0,0,0,7) |
| 42.87 | 2.1096 | 5.2 | (1,0,-1,5) |
| 47.24 | 1.9240 | 26.0 | (1,0,-1,6) |
| 52.04 | 1.7573 | 3.4 | (1,0,-1,7) |
| 52.96 | 1.7290 | 2.0 | (0,0,0,9) |
| 55.47 | 1.6566 | 16.6 | (2,-1,-1,0) |
| 55.81 | 1.6473 | 1.7 | (2,-1,-1,1) |
| 56.82 | 1.6203 | 1.5 | (2,-1,-1,2) |
| 57.22 | 1.6100 | 2.4 | (1,0,-1,8) |
| 58.49 | 1.5781 | 8.7 | (2,-1,-1,3) |
| 60.77 | 1.5242 | 1.4 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.04799
eV/atom
Energy/atom
-2.51131
eV/atom
Energy above Hull
0.3088
eV/atom
Uncorrected Energy
-2.4473
eV/atom
Volume/atom
24.66
ų
c/a Ratio
4.6966
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.668
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-1094507
Reference Citation
The crystal structure and related material properties of Mg2Sb were obtained from the Materials Project database (MP-ID: mp-1094507, 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 3.31323639
_cell_length_b 3.31323639
_cell_length_c 15.56094800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sb
_chemical_formula_sum 'Mg4 Sb2'
_cell_volume 147.93519044
_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 0.00000000 0.50000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.33578900 1.0
Mg Mg2 1 0.66666700 0.33333300 0.00000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.66421100 1.0
Sb Sb4 1 0.00000000 0.00000000 0.16649100 1.0
Sb Sb5 1 0.00000000 0.00000000 0.83350900 1.0
