MgBi
传统材料 TRAMP-ID: mp-1039050 · Space group: Cm (#8)
Basic Information
Formula
MgBi
MP-ID
mp-1039050
Elements
2
Sites
6
Density
6.8503
g/cm³
Volume
169.65
ų
Cell a
6.5816
Å
Cell b
6.5816
Å
Cell c
8.0536
Å
α Angle
74.18
°
β Angle
74.18
°
γ Angle
30.46
°
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 |
|---|---|---|---|
| 11.45 | 7.7254 | 85.8 | (0,0,1) |
| 14.54 | 6.0916 | 23.5 | (1,1,0) |
| 15.78 | 5.6169 | 23.7 | (1,1,1) |
| 20.97 | 4.2367 | 38.5 | (1,1,-1) |
| 23.02 | 3.8627 | 80.0 | (0,0,2) |
| 23.53 | 3.7809 | 19.0 | (1,1,2) |
| 26.80 | 3.3266 | 2.7 | (1,0,0) |
| 28.30 | 3.1539 | 49.5 | (2,2,1) |
| 28.38 | 3.1448 | 91.9 | (1,0,1) |
| 29.32 | 3.0458 | 12.4 | (2,2,0) |
| 30.06 | 2.9732 | 77.6 | (1,0,-1) |
| 30.71 | 2.9113 | 6.6 | (1,1,-2) |
| 31.86 | 2.8085 | 61.7 | (2,2,2) |
| 33.74 | 2.6563 | 14.8 | (1,1,3) |
| 33.90 | 2.6444 | 14.3 | (2,1,1) |
| 34.05 | 2.6329 | 100.0 | (2,1,0) |
| 34.19 | 2.6227 | 61.6 | (1,0,2) |
| 34.57 | 2.5944 | 60.1 | (2,2,-1) |
| 34.84 | 2.5751 | 36.7 | (0,0,3) |
| 37.00 | 2.4297 | 5.5 | (1,0,-2) |
| 37.66 | 2.3887 | 15.8 | (2,1,2) |
| 38.08 | 2.3634 | 4.9 | (2,1,-1) |
| 38.90 | 2.3153 | 6.5 | (2,2,3) |
| 41.76 | 2.1628 | 10.4 | (1,1,-3) |
Energy Properties
Formation Energy/atom
0.00040
eV/atom
Energy/atom
-2.75985
eV/atom
Energy above Hull
0.1493
eV/atom
Uncorrected Energy
-2.7599
eV/atom
Volume/atom
28.27
ų
c/a Ratio
1.2237
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0034
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.690
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-1039050
Reference Citation
The crystal structure and related material properties of MgBi were obtained from the Materials Project database (MP-ID: mp-1039050, 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 6.58155589
_cell_length_b 6.58155589
_cell_length_c 8.05356749
_cell_angle_alpha 74.17927279
_cell_angle_beta 74.17927279
_cell_angle_gamma 30.46129861
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi
_chemical_formula_sum 'Mg3 Bi3'
_cell_volume 169.64792182
_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 0.61210900 0.61210900 0.27215600 1.0
Mg Mg1 1 0.33521900 0.33521900 0.32950400 1.0
Mg Mg2 1 0.93809600 0.93809600 0.61855700 1.0
Bi Bi3 1 0.00667000 0.00667000 0.03544700 1.0
Bi Bi4 1 0.66787100 0.66787100 0.60345900 1.0
Bi Bi5 1 0.27336700 0.27336700 0.97420900 1.0
