MgBi
Traditional Materials TRAMP-ID: mp-1039236 · Space group: C2 (#5)
Basic Information
Formula
MgBi
MP-ID
mp-1039236
Elements
2
Sites
6
Density
6.8994
g/cm³
Volume
168.44
ų
Cell a
5.7762
Å
Cell b
5.7762
Å
Cell c
6.0202
Å
α Angle
71.27
°
β Angle
71.27
°
γ Angle
65.09
°
Space Group
C2
Point Group
2
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 |
|---|---|---|---|
| 15.92 | 5.5662 | 21.2 | (0,0,1) |
| 17.34 | 5.1148 | 10.0 | (1,0,0) |
| 20.09 | 4.4190 | 54.4 | (1,1,1) |
| 20.89 | 4.2525 | 85.2 | (1,0,1) |
| 26.09 | 3.4159 | 46.5 | (1,0,-1) |
| 28.73 | 3.1074 | 49.7 | (1,-1,0) |
| 29.91 | 2.9878 | 22.8 | (1,1,-1) |
| 31.45 | 2.8447 | 22.5 | (2,1,1) |
| 32.16 | 2.7831 | 61.1 | (0,0,2) |
| 33.01 | 2.7132 | 49.9 | (1,-1,1) |
| 33.15 | 2.7027 | 100.0 | (2,1,0) |
| 33.15 | 2.7025 | 2.3 | (1,0,2) |
| 35.09 | 2.5574 | 8.6 | (2,0,0) |
| 35.31 | 2.5419 | 20.6 | (2,0,1) |
| 36.93 | 2.4338 | 9.4 | (2,2,1) |
| 37.60 | 2.3919 | 71.9 | (2,1,2) |
| 40.10 | 2.2488 | 1.3 | (1,0,-2) |
| 41.87 | 2.1577 | 10.4 | (2,1,-1) |
| 41.95 | 2.1537 | 14.1 | (2,0,-1) |
| 42.52 | 2.1262 | 4.8 | (2,0,2) |
| 43.66 | 2.0732 | 32.8 | (1,-1,2) |
| 44.90 | 2.0189 | 7.7 | (2,-1,0) |
| 45.21 | 2.0056 | 6.6 | (1,1,3) |
| 46.52 | 1.9521 | 5.7 | (2,-1,1) |
Energy Properties
Formation Energy/atom
-0.02699
eV/atom
Energy/atom
-2.78724
eV/atom
Energy above Hull
0.1219
eV/atom
Uncorrected Energy
-2.7872
eV/atom
Volume/atom
28.07
ų
c/a Ratio
1.0422
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.708
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-1039236
Reference Citation
The crystal structure and related material properties of MgBi were obtained from the Materials Project database (MP-ID: mp-1039236, 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 5.77624462
_cell_length_b 5.77624462
_cell_length_c 6.02019846
_cell_angle_alpha 71.26803655
_cell_angle_beta 71.26803655
_cell_angle_gamma 65.09023088
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgBi
_chemical_formula_sum 'Mg3 Bi3'
_cell_volume 168.43986303
_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 0.66262500 0.00235000 0.00320500 1.0
Mg Mg1 1 0.99765000 0.33737500 0.99679500 1.0
Mg Mg2 1 0.50186100 0.49813900 0.50000000 1.0
Bi Bi3 1 0.38027900 0.61972100 0.00000000 1.0
Bi Bi4 1 0.15016500 0.19258100 0.49631900 1.0
Bi Bi5 1 0.80741900 0.84983500 0.50368100 1.0
