MgBi
Traditional Materials TRAMP-ID: mp-1039334 · Space group: Cm (#8)
Basic Information
Formula
MgBi
MP-ID
mp-1039334
Elements
2
Sites
6
Density
7.0038
g/cm³
Volume
165.93
ų
Cell a
6.6587
Å
Cell b
6.6587
Å
Cell c
7.8363
Å
α Angle
77.78
°
β Angle
77.78
°
γ Angle
29.30
°
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 |
|---|---|---|---|
| 11.57 | 7.6464 | 71.9 | (0,0,1) |
| 14.09 | 6.2860 | 36.4 | (1,1,0) |
| 16.18 | 5.4795 | 28.4 | (1,1,1) |
| 20.15 | 4.4058 | 9.0 | (1,1,-1) |
| 23.27 | 3.8232 | 84.3 | (0,0,2) |
| 24.46 | 3.6391 | 16.6 | (1,1,2) |
| 27.41 | 3.2537 | 67.4 | (1,0,0) |
| 28.24 | 3.1603 | 14.4 | (2,2,1) |
| 28.40 | 3.1430 | 48.8 | (2,2,0) |
| 29.21 | 3.0570 | 12.4 | (1,0,1) |
| 29.89 | 2.9890 | 26.6 | (1,1,-2) |
| 30.46 | 2.9347 | 44.7 | (1,0,-1) |
| 32.69 | 2.7398 | 73.2 | (2,2,2) |
| 33.10 | 2.7062 | 44.8 | (2,2,-1) |
| 34.15 | 2.6255 | 94.3 | (2,1,0) |
| 34.57 | 2.5948 | 2.1 | (2,1,1) |
| 34.97 | 2.5656 | 2.2 | (1,1,3) |
| 35.19 | 2.5502 | 100.0 | (1,0,2) |
| 35.21 | 2.5488 | 30.6 | (0,0,3) |
| 37.29 | 2.4114 | 8.0 | (1,0,-2) |
| 37.72 | 2.3848 | 6.1 | (2,1,-1) |
| 38.86 | 2.3176 | 23.0 | (2,1,2) |
| 40.39 | 2.2331 | 2.4 | (2,2,3) |
| 40.97 | 2.2029 | 7.3 | (2,2,-2) |
Energy Properties
Formation Energy/atom
0.01359
eV/atom
Energy/atom
-2.74666
eV/atom
Energy above Hull
0.1625
eV/atom
Uncorrected Energy
-2.7467
eV/atom
Volume/atom
27.65
ų
c/a Ratio
1.1769
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0124
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.681
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-1039334
Reference Citation
The crystal structure and related material properties of MgBi were obtained from the Materials Project database (MP-ID: mp-1039334, 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 6.65869236
_cell_length_b 6.65869236
_cell_length_c 7.83630433
_cell_angle_alpha 77.77744110
_cell_angle_beta 77.77744110
_cell_angle_gamma 29.30302674
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi
_chemical_formula_sum 'Mg3 Bi3'
_cell_volume 165.92937534
_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 0.00254700 0.00254700 0.99630300 1.0
Mg Mg1 1 0.94881600 0.94881600 0.61831500 1.0
Mg Mg2 1 0.66147000 0.66147000 0.66903800 1.0
Bi Bi3 1 0.59385900 0.59385900 0.30075100 1.0
Bi Bi4 1 0.33597900 0.33597900 0.34487800 1.0
Bi Bi5 1 0.29066200 0.29066200 0.90404800 1.0
