MgBi2
传统材料 TRAMP-ID: mp-1039263 · Space group: C2/m (#12)
Basic Information
Formula
MgBi2
MP-ID
mp-1039263
Elements
2
Sites
6
Density
8.3011
g/cm³
Volume
176.94
ų
Cell a
6.7543
Å
Cell b
6.7543
Å
Cell c
8.3081
Å
α Angle
74.43
°
β Angle
74.43
°
γ Angle
29.07
°
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 |
|---|---|---|---|
| 11.08 | 7.9823 | 22.1 | (0,0,1) |
| 15.34 | 5.7759 | 2.3 | (1,1,1) |
| 20.27 | 4.3812 | 4.0 | (1,1,-1) |
| 22.27 | 3.9911 | 100.0 | (0,0,2) |
| 27.24 | 3.2733 | 22.9 | (1,0,0) |
| 27.48 | 3.2454 | 22.2 | (2,2,1) |
| 28.42 | 3.1409 | 35.7 | (2,2,0) |
| 28.72 | 3.1084 | 41.6 | (1,0,1) |
| 29.66 | 3.0118 | 7.1 | (1,1,-2) |
| 30.25 | 2.9545 | 51.1 | (1,0,-1) |
| 30.97 | 2.8879 | 72.6 | (2,2,2) |
| 32.71 | 2.7378 | 7.3 | (1,1,3) |
| 33.43 | 2.6804 | 47.8 | (2,2,-1) |
| 33.68 | 2.6608 | 26.0 | (0,0,3) |
| 33.91 | 2.6433 | 5.7 | (2,1,1) |
| 34.02 | 2.6351 | 75.6 | (2,1,0) |
| 34.15 | 2.6257 | 74.4 | (1,0,2) |
| 37.47 | 2.4000 | 13.3 | (2,1,2) |
| 40.31 | 2.2373 | 2.0 | (1,1,-3) |
| 41.21 | 2.1906 | 3.0 | (2,2,-2) |
| 42.19 | 2.1418 | 5.3 | (1,0,3) |
| 43.21 | 2.0939 | 1.3 | (3,3,0) |
| 43.62 | 2.0752 | 2.4 | (1,1,4) |
| 43.74 | 2.0698 | 30.7 | (3,2,1) |
Energy Properties
Formation Energy/atom
0.01271
eV/atom
Energy/atom
-3.12413
eV/atom
Energy above Hull
0.1120
eV/atom
Uncorrected Energy
-3.1241
eV/atom
Volume/atom
29.49
ų
c/a Ratio
1.2301
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
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
Bi · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.628
Family
Binary Alloy
Matrix Element
Bi · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1039263
Reference Citation
The crystal structure and related material properties of MgBi2 were obtained from the Materials Project database (MP-ID: mp-1039263, 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_MgBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75431660
_cell_length_b 6.75431660
_cell_length_c 8.30812130
_cell_angle_alpha 74.42867867
_cell_angle_beta 74.42867867
_cell_angle_gamma 29.07077019
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi2
_chemical_formula_sum 'Mg2 Bi4'
_cell_volume 176.94036319
_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 0.64206300 0.64206300 0.48159300 1.0
Mg Mg1 1 0.35793700 0.35793700 0.51840700 1.0
Bi Bi2 1 0.28698000 0.28698000 0.18805800 1.0
Bi Bi3 1 0.02742300 0.02742300 0.23429700 1.0
Bi Bi4 1 0.97257700 0.97257700 0.76570300 1.0
Bi Bi5 1 0.71302000 0.71302000 0.81194200 1.0
