MgBi2
传统材料 TRAMP-ID: mp-1038896 · Space group: C2/m (#12)
Basic Information
Formula
MgBi2
MP-ID
mp-1038896
Elements
2
Sites
6
Density
8.2059
g/cm³
Volume
178.99
ų
Cell a
6.8948
Å
Cell b
6.8948
Å
Cell c
7.9300
Å
α Angle
72.65
°
β Angle
72.65
°
γ Angle
29.95
°
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 |
|---|---|---|---|
| 11.73 | 7.5427 | 20.0 | (0,0,1) |
| 13.98 | 6.3354 | 8.4 | (1,1,0) |
| 20.91 | 4.2482 | 100.0 | (1,1,-1) |
| 23.43 | 3.7964 | 22.5 | (1,1,2) |
| 23.59 | 3.7714 | 9.7 | (0,0,2) |
| 25.98 | 3.4298 | 7.1 | (1,0,0) |
| 27.66 | 3.2254 | 35.7 | (1,0,1) |
| 28.17 | 3.1677 | 6.6 | (2,2,0) |
| 29.50 | 3.0283 | 68.7 | (1,0,-1) |
| 30.75 | 2.9076 | 81.6 | (2,2,2) |
| 31.12 | 2.8741 | 4.0 | (1,1,-2) |
| 32.66 | 2.7417 | 53.7 | (2,1,1) |
| 32.89 | 2.7233 | 81.7 | (2,1,0) |
| 33.83 | 2.6500 | 82.2 | (1,0,2) |
| 33.91 | 2.6437 | 37.3 | (2,2,-1) |
| 34.06 | 2.6321 | 14.9 | (1,1,3) |
| 35.71 | 2.5142 | 48.4 | (0,0,3) |
| 38.22 | 2.3549 | 3.5 | (2,2,3) |
| 40.65 | 2.2192 | 27.8 | (3,3,1) |
| 42.37 | 2.1331 | 17.2 | (3,2,1) |
| 42.56 | 2.1241 | 3.2 | (2,2,-2) |
| 42.82 | 2.1118 | 1.5 | (3,3,0) |
| 43.84 | 2.0651 | 4.4 | (3,2,0) |
| 43.88 | 2.0633 | 29.8 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.00508
eV/atom
Energy/atom
-3.14193
eV/atom
Energy above Hull
0.0942
eV/atom
Uncorrected Energy
-3.1419
eV/atom
Volume/atom
29.83
ų
c/a Ratio
1.1501
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
Bi · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.640
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-1038896
Reference Citation
The crystal structure and related material properties of MgBi2 were obtained from the Materials Project database (MP-ID: mp-1038896, 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 6.89482363
_cell_length_b 6.89482363
_cell_length_c 7.92998876
_cell_angle_alpha 72.64961100
_cell_angle_beta 72.64961100
_cell_angle_gamma 29.94641168
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi2
_chemical_formula_sum 'Mg2 Bi4'
_cell_volume 178.99403850
_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 0.80053700 0.80053700 0.64383300 1.0
Mg Mg1 1 0.19946300 0.19946300 0.35616700 1.0
Bi Bi2 1 0.15653800 0.15653800 0.96633000 1.0
Bi Bi3 1 0.55669300 0.55669300 0.65556000 1.0
Bi Bi4 1 0.44330700 0.44330700 0.34444000 1.0
Bi Bi5 1 0.84346200 0.84346200 0.03367000 1.0
