Mg5Bi
传统材料 TRAMP-ID: mp-1094983 · Space group: P-62m (#189)
Basic Information
Formula
Mg5Bi
MP-ID
mp-1094983
Elements
2
Sites
6
Density
3.7025
g/cm³
Volume
148.23
ų
Cell a
5.8184
Å
Cell b
5.8184
Å
Cell c
5.0558
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.54 | 5.0558 | 32.1 | (0,0,0,1) |
| 17.60 | 5.0389 | 91.4 | (1,0,-1,0) |
| 24.95 | 3.5690 | 89.5 | (1,0,-1,1) |
| 30.73 | 2.9092 | 41.9 | (2,-1,-1,0) |
| 35.51 | 2.5279 | 20.4 | (0,0,0,2) |
| 35.60 | 2.5216 | 100.0 | (2,-1,-1,1) |
| 35.64 | 2.5195 | 19.2 | (2,0,-2,0) |
| 39.90 | 2.2595 | 25.2 | (1,0,-1,2) |
| 39.98 | 2.2550 | 23.9 | (2,0,-2,1) |
| 47.66 | 1.9082 | 25.4 | (2,-1,-1,2) |
| 47.76 | 1.9045 | 5.4 | (2,1,-3,0) |
| 47.76 | 1.9045 | 10.8 | (3,-1,-2,0) |
| 51.19 | 1.7845 | 9.4 | (2,0,-2,2) |
| 51.19 | 1.7845 | 4.7 | (2,-2,0,2) |
| 51.26 | 1.7823 | 25.8 | (3,-1,-2,1) |
| 54.45 | 1.6853 | 1.8 | (0,0,0,3) |
| 54.64 | 1.6796 | 17.6 | (3,0,-3,0) |
| 57.68 | 1.5982 | 9.6 | (1,0,-1,3) |
| 57.85 | 1.5940 | 9.3 | (3,0,-3,1) |
| 60.90 | 1.5211 | 5.4 | (2,1,-3,2) |
| 60.90 | 1.5211 | 10.7 | (3,-1,-2,2) |
| 63.83 | 1.4583 | 18.4 | (2,-1,-1,3) |
| 64.01 | 1.4546 | 5.4 | (4,-2,-2,0) |
| 66.78 | 1.4008 | 5.6 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.00505
eV/atom
Energy/atom
-2.00201
eV/atom
Energy above Hull
0.0795
eV/atom
Uncorrected Energy
-2.0020
eV/atom
Volume/atom
24.70
ų
c/a Ratio
0.8689
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.824
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094983
Reference Citation
The crystal structure and related material properties of Mg5Bi were obtained from the Materials Project database (MP-ID: mp-1094983, 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_Mg5Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81842177
_cell_length_b 5.81842177
_cell_length_c 5.05577900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999742
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Bi
_chemical_formula_sum 'Mg5 Bi1'
_cell_volume 148.22761613
_cell_formula_units_Z 1
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 0.00000000 0.34663600 0.00000000 1.0
Mg Mg1 1 0.65336400 0.65336400 0.00000000 1.0
Mg Mg2 1 0.34663600 0.00000000 0.00000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg4 1 0.33333300 0.66666700 0.50000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
