MgBi
传统材料 TRAMP-ID: mp-1038970 · Space group: Cm (#8)
Basic Information
Formula
MgBi
MP-ID
mp-1038970
Elements
2
Sites
6
Density
7.0477
g/cm³
Volume
164.90
ų
Cell a
6.1973
Å
Cell b
6.1973
Å
Cell c
8.7640
Å
α Angle
69.93
°
β Angle
69.93
°
γ Angle
31.63
°
Space Group
Cm
Point Group
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 |
|---|---|---|---|
| 10.81 | 8.1877 | 6.3 | (0,0,1) |
| 15.73 | 5.6341 | 22.4 | (1,1,1) |
| 15.91 | 5.5706 | 34.6 | (1,1,0) |
| 21.71 | 4.0939 | 7.7 | (0,0,2) |
| 21.88 | 4.0617 | 76.0 | (1,1,2) |
| 22.27 | 3.9911 | 81.0 | (1,1,-1) |
| 27.60 | 3.2323 | 53.3 | (1,0,0) |
| 28.62 | 3.1187 | 21.0 | (1,0,1) |
| 29.98 | 2.9809 | 18.5 | (2,2,1) |
| 30.77 | 2.9056 | 45.4 | (1,0,-1) |
| 30.92 | 2.8921 | 15.7 | (1,1,3) |
| 31.39 | 2.8494 | 20.5 | (1,1,-2) |
| 31.76 | 2.8171 | 56.9 | (2,2,2) |
| 32.14 | 2.7853 | 16.8 | (2,2,0) |
| 32.82 | 2.7292 | 55.2 | (0,0,3) |
| 33.50 | 2.6751 | 100.0 | (1,0,2) |
| 34.94 | 2.5681 | 23.4 | (2,1,1) |
| 35.94 | 2.4987 | 73.2 | (2,1,0) |
| 36.99 | 2.4302 | 3.8 | (2,2,3) |
| 37.18 | 2.4181 | 10.3 | (1,0,-2) |
| 37.40 | 2.4048 | 7.9 | (2,1,2) |
| 37.64 | 2.3898 | 19.2 | (2,2,-1) |
| 40.18 | 2.2443 | 14.4 | (2,1,-1) |
| 41.02 | 2.2005 | 3.8 | (1,0,3) |
Energy Properties
Formation Energy/atom
0.00310
eV/atom
Energy/atom
-2.75715
eV/atom
Energy above Hull
0.1520
eV/atom
Uncorrected Energy
-2.7572
eV/atom
Volume/atom
27.48
ų
c/a Ratio
1.4142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0154
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
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
0.688
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-1038970
Reference Citation
The crystal structure and related material properties of MgBi were obtained from the Materials Project database (MP-ID: mp-1038970, 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 6.19728492
_cell_length_b 6.19728492
_cell_length_c 8.76403549
_cell_angle_alpha 69.93119127
_cell_angle_beta 69.93119127
_cell_angle_gamma 31.62620717
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi
_chemical_formula_sum 'Mg3 Bi3'
_cell_volume 164.89510682
_cell_formula_units_Z 3
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 0.01912500 0.01912500 0.99870000 1.0
Mg Mg1 1 0.39512400 0.39512400 0.72594300 1.0
Mg Mg2 1 0.31342500 0.31342500 0.32918300 1.0
Bi Bi3 1 0.67202100 0.67202100 0.67008500 1.0
Bi Bi4 1 0.01692200 0.01692200 0.40043700 1.0
Bi Bi5 1 0.75005000 0.75005000 0.04231900 1.0
