MgBi2
传统材料 TRAMP-ID: mp-1039058 · Space group: C2/c (#15)
Basic Information
Formula
MgBi2
MP-ID
mp-1039058
Elements
2
Sites
6
Density
8.3428
g/cm³
Volume
176.06
ų
Cell a
5.8459
Å
Cell b
5.8459
Å
Cell c
6.6662
Å
α Angle
64.02
°
β Angle
64.02
°
γ Angle
64.66
°
Space Group
C2/c
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 |
|---|---|---|---|
| 17.65 | 5.0258 | 25.6 | (1,0,0) |
| 19.62 | 4.5253 | 19.3 | (1,0,1) |
| 21.03 | 4.2239 | 63.1 | (1,1,0) |
| 27.03 | 3.2986 | 2.7 | (1,0,-1) |
| 27.20 | 3.2788 | 20.4 | (1,1,2) |
| 28.55 | 3.1263 | 7.8 | (1,-1,0) |
| 30.69 | 2.9128 | 40.6 | (2,1,1) |
| 30.93 | 2.8912 | 17.3 | (1,0,2) |
| 31.39 | 2.8501 | 59.8 | (0,0,2) |
| 32.67 | 2.7411 | 100.0 | (1,-1,1) |
| 34.21 | 2.6208 | 62.1 | (2,1,2) |
| 34.27 | 2.6165 | 28.0 | (2,0,1) |
| 34.95 | 2.5675 | 51.7 | (2,1,0) |
| 35.73 | 2.5129 | 2.9 | (2,0,0) |
| 39.84 | 2.2626 | 1.3 | (2,0,2) |
| 42.94 | 2.1062 | 5.1 | (1,-1,2) |
| 43.62 | 2.0752 | 22.3 | (2,0,-1) |
| 43.88 | 2.0634 | 17.1 | (2,1,3) |
| 45.06 | 2.0118 | 12.2 | (2,1,-1) |
| 45.53 | 1.9921 | 4.7 | (1,0,3) |
| 45.67 | 1.9863 | 5.7 | (2,-1,1) |
| 46.79 | 1.9415 | 11.6 | (1,1,-2) |
| 48.48 | 1.8776 | 14.1 | (3,2,2) |
| 49.64 | 1.8364 | 1.3 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
0.01697
eV/atom
Energy/atom
-3.11988
eV/atom
Energy above Hull
0.1162
eV/atom
Uncorrected Energy
-3.1199
eV/atom
Volume/atom
29.34
ų
c/a Ratio
1.1403
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
0.625
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-1039058
Reference Citation
The crystal structure and related material properties of MgBi2 were obtained from the Materials Project database (MP-ID: mp-1039058, 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 5.84592329
_cell_length_b 5.84592329
_cell_length_c 6.66617284
_cell_angle_alpha 64.01558801
_cell_angle_beta 64.01558801
_cell_angle_gamma 64.65884723
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi2
_chemical_formula_sum 'Mg2 Bi4'
_cell_volume 176.05509149
_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 0.58785400 0.41214600 0.75000000 1.0
Mg Mg1 1 0.41214600 0.58785400 0.25000000 1.0
Bi Bi2 1 0.08912800 0.28981300 0.23404400 1.0
Bi Bi3 1 0.71018700 0.91087200 0.26595600 1.0
Bi Bi4 1 0.28981300 0.08912800 0.73404400 1.0
Bi Bi5 1 0.91087200 0.71018700 0.76595600 1.0
