Mg7Bi
传统材料 TRAMP-ID: mp-1016327 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg7Bi
MP-ID
mp-1016327
Elements
2
Sites
8
Density
3.3565
g/cm³
Volume
187.56
ų
Cell a
6.3604
Å
Cell b
6.3604
Å
Cell c
5.3535
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
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 |
|---|---|---|---|
| 16.09 | 5.5083 | 73.2 | (1,0,-1,0) |
| 16.09 | 5.5083 | 36.6 | (1,-1,0,0) |
| 16.56 | 5.3535 | 35.0 | (0,0,0,1) |
| 23.17 | 3.8391 | 100.0 | (1,0,-1,1) |
| 28.06 | 3.1802 | 10.4 | (1,1,-2,0) |
| 28.06 | 3.1802 | 20.8 | (2,-1,-1,0) |
| 32.51 | 2.7542 | 27.4 | (2,0,-2,0) |
| 32.51 | 2.7542 | 13.7 | (2,-2,0,0) |
| 32.75 | 2.7342 | 42.3 | (2,-1,-1,1) |
| 33.48 | 2.6767 | 30.7 | (0,0,0,2) |
| 36.70 | 2.4491 | 77.0 | (2,0,-2,1) |
| 36.70 | 2.4491 | 38.5 | (2,-2,0,1) |
| 37.35 | 2.4075 | 19.7 | (1,0,-1,2) |
| 37.35 | 2.4075 | 9.9 | (1,-1,0,2) |
| 43.47 | 2.0819 | 6.9 | (2,1,-3,0) |
| 43.47 | 2.0819 | 6.9 | (3,-1,-2,0) |
| 43.47 | 2.0819 | 6.9 | (3,-2,-1,0) |
| 44.23 | 2.0479 | 19.0 | (2,-1,-1,2) |
| 46.82 | 1.9404 | 10.5 | (2,1,-3,1) |
| 46.82 | 1.9404 | 20.9 | (3,-1,-2,1) |
| 47.36 | 1.9195 | 19.4 | (2,0,-2,2) |
| 47.36 | 1.9195 | 9.7 | (2,-2,0,2) |
| 49.65 | 1.8361 | 4.6 | (3,0,-3,0) |
| 49.65 | 1.8361 | 2.3 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
0.00000
eV/atom
Energy/atom
-1.91292
eV/atom
Energy above Hull
0.0558
eV/atom
Uncorrected Energy
-10.9821
eV/atom
Volume/atom
23.44
ų
c/a Ratio
0.8417
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.825
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016327
Reference Citation
The crystal structure and related material properties of Mg7Bi were obtained from the Materials Project database (MP-ID: mp-1016327, 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_Mg7Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36042635
_cell_length_b 6.36042635
_cell_length_c 5.35348274
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998387
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg7Bi
_chemical_formula_sum 'Mg7 Bi1'
_cell_volume 187.55971547
_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 0.50063355 0.00126511 0.50000000 1.0
Mg Mg1 1 0.99873489 0.49936645 0.50000000 1.0
Mg Mg2 1 0.50063355 0.49936645 0.50000000 1.0
Mg Mg3 1 0.16926491 0.83073509 0.00000000 1.0
Mg Mg4 1 0.66147118 0.83073509 -0.00000000 1.0
Mg Mg5 1 0.16926491 0.33852882 -0.00000000 1.0
Mg Mg6 1 0.66666700 0.33333300 0.00000000 1.0
Bi Bi7 1 0.00000000 0.00000000 0.50000000 1.0
