Mg2Sb
传统材料 TRAMP-ID: mp-1094532 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Mg2Sb
MP-ID
mp-1094532
Elements
2
Sites
6
Density
3.8390
g/cm³
Volume
147.38
ų
Cell a
3.3163
Å
Cell b
3.3163
Å
Cell c
15.4747
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 11.44 | 7.7374 | 98.8 | (0,0,0,2) |
| 22.99 | 3.8687 | 21.9 | (0,0,0,4) |
| 31.14 | 2.8720 | 24.3 | (1,0,-1,0) |
| 31.69 | 2.8237 | 42.6 | (1,0,-1,1) |
| 33.28 | 2.6925 | 12.1 | (1,0,-1,2) |
| 34.78 | 2.5791 | 24.0 | (0,0,0,6) |
| 35.78 | 2.5093 | 100.0 | (1,0,-1,3) |
| 39.06 | 2.3060 | 8.3 | (1,0,-1,4) |
| 42.96 | 2.1052 | 17.3 | (1,0,-1,5) |
| 46.97 | 1.9343 | 2.9 | (0,0,0,8) |
| 47.37 | 1.9189 | 4.9 | (1,-1,0,6) |
| 47.37 | 1.9189 | 9.9 | (1,0,-1,6) |
| 52.22 | 1.7518 | 3.6 | (1,-1,0,7) |
| 52.22 | 1.7518 | 7.3 | (1,0,-1,7) |
| 55.41 | 1.6581 | 18.3 | (2,-1,-1,0) |
| 56.78 | 1.6213 | 10.3 | (2,-1,-1,2) |
| 57.44 | 1.6044 | 2.4 | (1,0,-1,8) |
| 59.76 | 1.5475 | 1.7 | (0,0,0,10) |
| 60.77 | 1.5240 | 8.9 | (2,-1,-1,4) |
| 63.01 | 1.4752 | 18.4 | (1,0,-1,9) |
| 64.94 | 1.4360 | 2.8 | (2,0,-2,0) |
| 65.25 | 1.4298 | 5.2 | (2,0,-2,1) |
| 66.19 | 1.4119 | 1.6 | (2,0,-2,2) |
| 67.11 | 1.3948 | 20.2 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
-0.06430
eV/atom
Energy/atom
-2.52761
eV/atom
Energy above Hull
0.2925
eV/atom
Uncorrected Energy
-2.4636
eV/atom
Volume/atom
24.56
ų
c/a Ratio
4.6663
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0148
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
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
0.673
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-1094532
Reference Citation
The crystal structure and related material properties of Mg2Sb were obtained from the Materials Project database (MP-ID: mp-1094532, 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_Mg2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31625605
_cell_length_b 3.31625605
_cell_length_c 15.47470500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000101
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Sb
_chemical_formula_sum 'Mg4 Sb2'
_cell_volume 147.38358516
_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 0.33333300 0.66666700 0.91832300 1.0
Mg Mg1 1 0.33333300 0.66666700 0.58167700 1.0
Mg Mg2 1 0.66666700 0.33333300 0.41832300 1.0
Mg Mg3 1 0.66666700 0.33333300 0.08167700 1.0
Sb Sb4 1 0.66666700 0.33333300 0.75000000 1.0
Sb Sb5 1 0.33333300 0.66666700 0.25000000 1.0
