MgBi
传统材料 TRAMP-ID: mp-1038936 · Space group: C2/m (#12)
Basic Information
Formula
MgBi
MP-ID
mp-1038936
Elements
2
Sites
4
Density
7.0458
g/cm³
Volume
109.96
ų
Cell a
6.1735
Å
Cell b
6.1735
Å
Cell c
5.3242
Å
α Angle
79.02
°
β Angle
79.02
°
γ Angle
33.57
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 15.30 | 5.7924 | 1.7 | (1,1,0) |
| 16.99 | 5.2178 | 4.3 | (0,0,1) |
| 20.52 | 4.3285 | 100.0 | (1,1,1) |
| 25.14 | 3.5423 | 66.9 | (1,1,-1) |
| 26.15 | 3.4078 | 66.8 | (1,0,0) |
| 30.48 | 2.9328 | 39.8 | (1,0,1) |
| 30.87 | 2.8962 | 65.5 | (2,2,0) |
| 32.20 | 2.7797 | 78.0 | (1,0,-1) |
| 32.23 | 2.7775 | 4.5 | (2,2,1) |
| 34.23 | 2.6196 | 22.2 | (2,1,0) |
| 34.37 | 2.6089 | 44.0 | (0,0,2) |
| 34.79 | 2.5785 | 9.0 | (1,1,2) |
| 36.24 | 2.4791 | 68.5 | (2,1,1) |
| 40.57 | 2.2239 | 27.2 | (2,1,-1) |
| 40.65 | 2.2192 | 2.8 | (1,1,-2) |
| 41.73 | 2.1643 | 22.9 | (2,2,2) |
| 42.38 | 2.1326 | 29.7 | (1,0,2) |
| 44.98 | 2.0154 | 7.0 | (1,0,-2) |
| 45.65 | 1.9875 | 2.7 | (2,1,2) |
| 46.76 | 1.9428 | 19.9 | (3,2,0) |
| 46.81 | 1.9408 | 10.9 | (3,3,1) |
| 47.11 | 1.9289 | 7.2 | (3,2,1) |
| 51.24 | 1.7828 | 16.7 | (1,-1,0) |
| 51.60 | 1.7711 | 15.3 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.06740
eV/atom
Energy/atom
-2.82765
eV/atom
Energy above Hull
0.0815
eV/atom
Uncorrected Energy
-2.8277
eV/atom
Volume/atom
27.49
ų
c/a Ratio
0.8624
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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 · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.735
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1038936
Reference Citation
The crystal structure and related material properties of MgBi were obtained from the Materials Project database (MP-ID: mp-1038936, 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_MgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17353306
_cell_length_b 6.17353306
_cell_length_c 5.32417077
_cell_angle_alpha 79.02291611
_cell_angle_beta 79.02291611
_cell_angle_gamma 33.56906847
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi
_chemical_formula_sum 'Mg2 Bi2'
_cell_volume 109.96000426
_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 0.87289800 0.87289800 0.79144300 1.0
Mg Mg1 1 0.12710200 0.12710200 0.20855700 1.0
Bi Bi2 1 0.61844900 0.61844900 0.72197600 1.0
Bi Bi3 1 0.38155100 0.38155100 0.27802400 1.0
