Mg2Bi
传统材料 TRAMP-ID: mp-1039091 · Space group: C2/m (#12)
Basic Information
Formula
Mg2Bi
MP-ID
mp-1039091
Elements
2
Sites
6
Density
5.4673
g/cm³
Volume
156.47
ų
Cell a
6.2133
Å
Cell b
6.2133
Å
Cell c
8.3137
Å
α Angle
68.74
°
β Angle
68.74
°
γ Angle
31.76
°
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 |
|---|---|---|---|
| 11.49 | 7.7003 | 12.9 | (0,0,1) |
| 15.81 | 5.6066 | 20.0 | (1,1,1) |
| 16.01 | 5.5352 | 100.0 | (1,1,0) |
| 22.62 | 3.9309 | 67.6 | (1,1,2) |
| 23.05 | 3.8578 | 38.9 | (1,1,-1) |
| 23.10 | 3.8501 | 54.9 | (0,0,2) |
| 27.44 | 3.2504 | 76.7 | (1,0,0) |
| 28.60 | 3.1209 | 1.2 | (1,0,1) |
| 29.91 | 2.9876 | 32.1 | (2,2,1) |
| 31.03 | 2.8824 | 29.6 | (1,0,-1) |
| 31.92 | 2.8033 | 35.9 | (2,2,2) |
| 32.35 | 2.7676 | 1.7 | (2,2,0) |
| 32.97 | 2.7168 | 16.6 | (1,1,-2) |
| 34.07 | 2.6314 | 94.3 | (1,0,2) |
| 34.78 | 2.5798 | 26.0 | (2,1,1) |
| 34.96 | 2.5668 | 21.1 | (0,0,3) |
| 35.91 | 2.5006 | 43.0 | (2,1,0) |
| 37.55 | 2.3951 | 33.3 | (2,1,2) |
| 37.76 | 2.3823 | 9.2 | (2,2,3) |
| 38.16 | 2.3583 | 20.4 | (1,0,-2) |
| 38.49 | 2.3389 | 30.0 | (2,2,-1) |
| 40.68 | 2.2177 | 29.8 | (2,1,-1) |
| 42.39 | 2.1325 | 2.5 | (1,0,3) |
| 43.57 | 2.0774 | 18.7 | (1,1,4) |
Energy Properties
Formation Energy/atom
0.00329
eV/atom
Energy/atom
-2.38037
eV/atom
Energy above Hull
0.1522
eV/atom
Uncorrected Energy
-2.3804
eV/atom
Volume/atom
26.08
ų
c/a Ratio
1.3381
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0079
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
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
TRAROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.766
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-1039091
Reference Citation
The crystal structure and related material properties of Mg2Bi were obtained from the Materials Project database (MP-ID: mp-1039091, 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 6.21332550
_cell_length_b 6.21332550
_cell_length_c 8.31371828
_cell_angle_alpha 68.73886283
_cell_angle_beta 68.73886283
_cell_angle_gamma 31.76017617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Bi
_chemical_formula_sum 'Mg4 Bi2'
_cell_volume 156.47325137
_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 0.82918200 0.82918200 0.13485800 1.0
Mg Mg1 1 0.15133300 0.15133300 0.46893100 1.0
Mg Mg2 1 0.84866700 0.84866700 0.53106900 1.0
Mg Mg3 1 0.17081800 0.17081800 0.86514200 1.0
Bi Bi4 1 0.54767600 0.54767600 0.21440900 1.0
Bi Bi5 1 0.45232400 0.45232400 0.78559100 1.0
