Mg15Bi
MP-ID: mp-1023495 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg15Bi
MP-ID
mp-1023495
Elements
2
Sites
16
Density
2.6092
g/cm³
Volume
365.02
ų
Cell a
6.3910
Å
Cell b
6.3910
Å
Cell c
10.3192
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 |
|---|---|---|---|
| 8.57 | 10.3192 | 52.0 | (0,0,0,1) |
| 16.01 | 5.5348 | 42.2 | (1,0,-1,0) |
| 17.19 | 5.1596 | 12.6 | (0,0,0,2) |
| 18.19 | 4.8775 | 66.1 | (1,0,-1,1) |
| 23.57 | 3.7741 | 38.3 | (1,0,-1,2) |
| 25.90 | 3.4397 | 5.6 | (0,0,0,3) |
| 27.92 | 3.1955 | 12.3 | (2,-1,-1,0) |
| 29.26 | 3.0525 | 22.2 | (2,-1,-1,1) |
| 30.60 | 2.9215 | 19.9 | (1,0,-1,3) |
| 32.35 | 2.7674 | 29.5 | (2,0,-2,0) |
| 32.97 | 2.7167 | 16.1 | (2,-1,-1,2) |
| 33.53 | 2.6729 | 15.9 | (2,0,-2,1) |
| 34.77 | 2.5798 | 25.3 | (0,0,0,4) |
| 36.86 | 2.4388 | 100.0 | (2,0,-2,2) |
| 38.45 | 2.3412 | 10.4 | (2,-1,-1,3) |
| 38.50 | 2.3383 | 10.4 | (1,0,-1,4) |
| 41.90 | 2.1562 | 8.1 | (2,0,-2,3) |
| 43.25 | 2.0920 | 8.5 | (3,-1,-2,0) |
| 43.87 | 2.0638 | 1.0 | (0,0,0,5) |
| 44.17 | 2.0502 | 9.8 | (3,-1,-2,1) |
| 44.17 | 2.0502 | 4.9 | (3,-2,-1,1) |
| 45.17 | 2.0073 | 7.0 | (2,-1,-1,4) |
| 46.86 | 1.9387 | 11.7 | (3,-1,-2,2) |
| 46.99 | 1.9338 | 6.1 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
0.01687
eV/atom
Energy/atom
-1.75483
eV/atom
Energy above Hull
0.0448
eV/atom
Uncorrected Energy
-7.5701
eV/atom
Volume/atom
22.81
ų
c/a Ratio
1.6146
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023495
Reference Citation
The crystal structure and related material properties of Mg15Bi were obtained from the Materials Project database (MP-ID: mp-1023495, 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_Mg15Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39101096
_cell_length_b 6.39101096
_cell_length_c 10.31920922
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999954
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg15Bi
_chemical_formula_sum 'Mg15 Bi1'
_cell_volume 365.01959214
_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 0.66666700 0.33333300 0.50000000 1.0
Mg Mg1 1 0.16656489 0.33312979 0.00000000 1.0
Mg Mg2 1 0.16676556 0.33353213 0.50000000 1.0
Mg Mg3 1 0.16656489 0.83343511 0.00000000 1.0
Mg Mg4 1 0.16676556 0.83323444 0.50000000 1.0
Mg Mg5 1 0.66687021 0.83343511 0.00000000 1.0
Mg Mg6 1 0.66646787 0.83323444 0.50000000 1.0
Mg Mg7 1 0.00608970 0.50304435 0.25402009 1.0
Mg Mg8 1 0.00608970 0.50304435 0.74597991 1.0
Mg Mg9 1 0.49695565 0.50304435 0.25402009 1.0
Mg Mg10 1 0.49695565 0.50304435 0.74597991 1.0
Mg Mg11 1 0.49695565 0.99391030 0.25402009 1.0
Mg Mg12 1 0.49695565 0.99391030 0.74597991 1.0
Mg Mg13 1 0.00000000 0.00000000 0.25023373 1.0
Mg Mg14 1 0.00000000 0.00000000 0.74976627 1.0
Bi Bi15 1 0.66666700 0.33333300 0.00000000 1.0
