Mg3Bi
Traditional Materials TRAMP-ID: mp-1016234 · Space group: Pmm2 (#25)
Basic Information
Formula
Mg3Bi
MP-ID
mp-1016234
Elements
2
Sites
4
Density
4.6238
g/cm³
Volume
101.24
ų
Cell a
3.3962
Å
Cell b
5.3125
Å
Cell c
5.6110
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 15.79 | 5.6110 | 77.6 | (0,0,1) |
| 16.69 | 5.3125 | 70.2 | (0,1,0) |
| 23.06 | 3.8577 | 68.9 | (0,1,1) |
| 26.24 | 3.3962 | 24.9 | (1,0,0) |
| 30.77 | 2.9055 | 46.2 | (1,0,1) |
| 31.26 | 2.8615 | 32.4 | (1,1,0) |
| 31.90 | 2.8055 | 21.0 | (0,0,2) |
| 33.74 | 2.6563 | 32.9 | (0,2,0) |
| 35.21 | 2.5491 | 100.0 | (1,1,1) |
| 36.21 | 2.4808 | 46.5 | (0,1,2) |
| 37.46 | 2.4008 | 19.9 | (0,2,1) |
| 41.76 | 2.1630 | 15.7 | (1,0,2) |
| 43.24 | 2.0923 | 13.8 | (1,2,0) |
| 45.27 | 2.0033 | 23.4 | (1,1,2) |
| 46.31 | 1.9604 | 30.8 | (1,2,1) |
| 47.12 | 1.9289 | 14.6 | (0,2,2) |
| 48.68 | 1.8703 | 4.9 | (0,0,3) |
| 51.61 | 1.7708 | 4.2 | (0,3,0) |
| 51.82 | 1.7642 | 8.2 | (0,1,3) |
| 54.00 | 1.6981 | 8.7 | (2,0,0) |
| 54.32 | 1.6887 | 7.3 | (0,3,1) |
| 54.73 | 1.6772 | 14.6 | (1,2,2) |
| 56.14 | 1.6383 | 15.5 | (1,0,3) |
| 56.63 | 1.6253 | 6.3 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.00542
eV/atom
Energy/atom
-2.20078
eV/atom
Energy above Hull
0.1063
eV/atom
Uncorrected Energy
-2.2008
eV/atom
Volume/atom
25.31
ų
c/a Ratio
1.6521
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.816
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016234
Reference Citation
The crystal structure and related material properties of Mg3Bi were obtained from the Materials Project database (MP-ID: mp-1016234, 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_Mg3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39622400
_cell_length_b 5.31250500
_cell_length_c 5.61098100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Bi
_chemical_formula_sum 'Mg3 Bi1'
_cell_volume 101.23588331
_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 0.00000000 0.66775500 1.0
Mg Mg1 1 0.00000000 0.50000000 0.33883900 1.0
Mg Mg2 1 0.50000000 0.50000000 0.82756500 1.0
Bi Bi3 1 0.50000000 0.00000000 0.16584200 1.0
