Mg2Bi
Traditional Materials TRAMP-ID: mp-978260 · Space group: C2/m (#12)
Basic Information
Formula
Mg2Bi
MP-ID
mp-978260
Elements
2
Sites
6
Density
5.4453
g/cm³
Volume
157.10
ų
Cell a
6.2879
Å
Cell b
6.2879
Å
Cell c
7.9961
Å
α Angle
68.87
°
β Angle
68.87
°
γ Angle
32.42
°
Space Group
C2/m
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 |
|---|---|---|---|
| 11.94 | 7.4110 | 53.5 | (0,0,1) |
| 15.84 | 5.5960 | 60.7 | (1,1,0) |
| 15.86 | 5.5873 | 35.8 | (1,1,1) |
| 23.24 | 3.8278 | 69.3 | (1,1,-1) |
| 23.29 | 3.8195 | 80.0 | (1,1,2) |
| 24.02 | 3.7055 | 31.4 | (0,0,2) |
| 26.61 | 3.3500 | 23.6 | (1,0,0) |
| 27.97 | 3.1902 | 100.0 | (1,0,1) |
| 29.59 | 3.0189 | 49.7 | (2,2,1) |
| 30.49 | 2.9315 | 57.6 | (1,0,-1) |
| 31.99 | 2.7980 | 5.4 | (2,2,0) |
| 32.04 | 2.7937 | 30.7 | (2,2,2) |
| 33.65 | 2.6633 | 4.4 | (1,1,-2) |
| 33.71 | 2.6587 | 4.3 | (1,1,3) |
| 34.00 | 2.6368 | 33.9 | (1,0,2) |
| 34.02 | 2.6351 | 15.6 | (2,1,1) |
| 35.10 | 2.5568 | 92.5 | (2,1,0) |
| 36.37 | 2.4703 | 45.5 | (0,0,3) |
| 37.23 | 2.4149 | 15.2 | (2,1,2) |
| 38.19 | 2.3568 | 42.0 | (1,0,-2) |
| 38.42 | 2.3430 | 27.2 | (2,2,-1) |
| 38.51 | 2.3379 | 9.6 | (2,2,3) |
| 40.16 | 2.2454 | 3.6 | (2,1,-1) |
| 42.98 | 2.1044 | 17.1 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.03984
eV/atom
Energy/atom
-2.42350
eV/atom
Energy above Hull
0.1091
eV/atom
Uncorrected Energy
-2.4235
eV/atom
Volume/atom
26.18
ų
c/a Ratio
1.2717
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.795
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978260
Reference Citation
The crystal structure and related material properties of Mg2Bi were obtained from the Materials Project database (MP-ID: mp-978260, 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_Mg2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28784740
_cell_length_b 6.28784740
_cell_length_c 7.99610818
_cell_angle_alpha 68.86549753
_cell_angle_beta 68.86549753
_cell_angle_gamma 32.42371351
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Bi
_chemical_formula_sum 'Mg4 Bi2'
_cell_volume 157.10452080
_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 0.13021400 0.13021400 0.97226400 1.0
Mg Mg1 1 0.86978600 0.86978600 0.02773600 1.0
Mg Mg2 1 0.44909900 0.44909900 0.30526700 1.0
Mg Mg3 1 0.55090100 0.55090100 0.69473300 1.0
Bi Bi4 1 0.17699500 0.17699500 0.32266200 1.0
Bi Bi5 1 0.82300500 0.82300500 0.67733800 1.0
