Mg15B
Traditional Materials TRAMP-ID: mp-1023515 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg15B
MP-ID
mp-1023515
Elements
2
Sites
16
Density
1.8102
g/cm³
Volume
344.36
ų
Cell a
6.2894
Å
Cell b
6.2894
Å
Cell c
10.0522
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.09 | 3.6938 | 1.4 | (1,0,-1,2) |
| 31.34 | 2.8540 | 1.1 | (1,0,-1,3) |
| 32.89 | 2.7234 | 8.2 | (2,-2,0,0) |
| 32.89 | 2.7234 | 16.4 | (2,0,-2,0) |
| 35.73 | 2.5131 | 25.0 | (0,0,0,4) |
| 37.56 | 2.3945 | 100.0 | (2,0,-2,2) |
| 49.34 | 1.8469 | 14.3 | (2,0,-2,4) |
| 56.93 | 1.6175 | 1.1 | (2,0,-2,5) |
| 58.72 | 1.5724 | 17.0 | (4,-2,-2,0) |
| 65.40 | 1.4270 | 16.7 | (2,0,-2,6) |
| 68.96 | 1.3617 | 1.7 | (4,0,-4,0) |
| 70.67 | 1.3330 | 12.1 | (4,-2,-2,4) |
| 70.67 | 1.3330 | 6.0 | (2,2,-4,4) |
| 71.83 | 1.3143 | 13.2 | (4,0,-4,2) |
| 75.69 | 1.2565 | 2.2 | (0,0,0,8) |
| 80.17 | 1.1972 | 1.0 | (4,-4,0,4) |
| 80.17 | 1.1972 | 2.0 | (4,0,-4,4) |
| 85.02 | 1.1409 | 2.3 | (2,0,-2,8) |
Energy Properties
Formation Energy/atom
0.17784
eV/atom
Energy/atom
-4.19003
eV/atom
Energy above Hull
0.1943
eV/atom
Uncorrected Energy
-1.7356
eV/atom
Volume/atom
21.52
ų
c/a Ratio
1.5983
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
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 · 0.938
Element Family
N/A
Solute Fraction
0.063
Interstitial Fraction
0.063
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.711
Family
Mg-based Alloy
Matrix Element
Mg · 0.938
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023515
Reference Citation
The crystal structure and related material properties of Mg15B were obtained from the Materials Project database (MP-ID: mp-1023515, 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_Mg15B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28941821
_cell_length_b 6.28941821
_cell_length_c 10.05220800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000216
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg15B
_chemical_formula_sum 'Mg15 B1'
_cell_volume 344.36026673
_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 0.50000000 1.0
Mg Mg1 1 0.99459400 0.49729700 0.00000000 1.0
Mg Mg2 1 0.00274100 0.50137100 0.50000000 1.0
Mg Mg3 1 0.50270300 0.49729700 0.00000000 1.0
Mg Mg4 1 0.49862900 0.50137100 0.50000000 1.0
Mg Mg5 1 0.50270300 0.00540600 0.00000000 1.0
Mg Mg6 1 0.49862900 0.99725900 0.50000000 1.0
Mg Mg7 1 0.16182100 0.32364200 0.76229700 1.0
Mg Mg8 1 0.16182100 0.32364200 0.23770300 1.0
Mg Mg9 1 0.16182100 0.83817900 0.76229700 1.0
Mg Mg10 1 0.16182100 0.83817900 0.23770300 1.0
Mg Mg11 1 0.67635800 0.83817900 0.76229700 1.0
Mg Mg12 1 0.67635800 0.83817900 0.23770300 1.0
Mg Mg13 1 0.66666700 0.33333300 0.74897600 1.0
Mg Mg14 1 0.66666700 0.33333300 0.25102400 1.0
B B15 1 0.00000000 0.00000000 0.00000000 1.0
