BaMg15
传统材料 TRAMP-ID: mp-1023583 · Space group: P-6m2 (#187)
Basic Information
Formula
BaMg15
MP-ID
mp-1023583
Elements
2
Sites
16
Density
2.0661
g/cm³
Volume
403.38
ų
Cell a
6.6660
Å
Cell b
6.6660
Å
Cell c
10.4820
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 |
|---|---|---|---|
| 8.44 | 10.4820 | 19.9 | (0,0,0,1) |
| 15.35 | 5.7729 | 19.0 | (1,0,-1,0) |
| 16.92 | 5.2410 | 6.0 | (0,0,0,2) |
| 17.54 | 5.0568 | 29.8 | (1,0,-1,1) |
| 22.92 | 3.8804 | 18.8 | (1,0,-1,2) |
| 25.49 | 3.4940 | 3.9 | (0,0,0,3) |
| 26.75 | 3.3330 | 5.9 | (2,-1,-1,0) |
| 28.09 | 3.1763 | 11.6 | (2,-1,-1,1) |
| 29.89 | 2.9892 | 10.6 | (1,0,-1,3) |
| 30.98 | 2.8865 | 27.1 | (2,0,-2,0) |
| 31.82 | 2.8125 | 7.4 | (2,-1,-1,2) |
| 32.17 | 2.7829 | 8.0 | (2,0,-2,1) |
| 34.22 | 2.6205 | 23.7 | (0,0,0,4) |
| 35.51 | 2.5284 | 100.0 | (2,0,-2,2) |
| 37.28 | 2.4117 | 3.3 | (2,-1,-1,3) |
| 37.70 | 2.3862 | 4.1 | (1,0,-1,4) |
| 40.54 | 2.2253 | 2.9 | (2,0,-2,3) |
| 41.38 | 2.1820 | 4.4 | (3,-1,-2,0) |
| 42.31 | 2.1362 | 6.5 | (3,-1,-2,1) |
| 43.95 | 2.0600 | 3.2 | (2,-1,-1,4) |
| 45.00 | 2.0144 | 4.6 | (3,-1,-2,2) |
| 46.06 | 1.9705 | 2.1 | (1,0,-1,5) |
| 46.82 | 1.9402 | 16.5 | (2,0,-2,4) |
| 47.23 | 1.9243 | 1.2 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
0.10238
eV/atom
Energy/atom
-1.54612
eV/atom
Energy above Hull
0.1200
eV/atom
Uncorrected Energy
-1.5461
eV/atom
Volume/atom
25.21
ų
c/a Ratio
1.5725
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
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 · 0.938
Element Family
N/A
Solute Fraction
0.063
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.680
Family
Mg-based Alloy
Matrix Element
Mg · 0.938
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023583
Reference Citation
The crystal structure and related material properties of BaMg15 were obtained from the Materials Project database (MP-ID: mp-1023583, 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_BaMg15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66601806
_cell_length_b 6.66601806
_cell_length_c 10.48203500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000060
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg15
_chemical_formula_sum 'Ba1 Mg15'
_cell_volume 403.37521187
_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
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.01483000 0.50741500 0.50000000 1.0
Mg Mg3 1 0.99526600 0.49763300 0.00000000 1.0
Mg Mg4 1 0.49258500 0.50741500 0.50000000 1.0
Mg Mg5 1 0.50236700 0.49763300 0.00000000 1.0
Mg Mg6 1 0.49258500 0.98517000 0.50000000 1.0
Mg Mg7 1 0.50236700 0.00473400 0.00000000 1.0
Mg Mg8 1 0.17153300 0.34306700 0.23619600 1.0
Mg Mg9 1 0.17153300 0.34306700 0.76380400 1.0
Mg Mg10 1 0.17153300 0.82846700 0.23619600 1.0
Mg Mg11 1 0.17153300 0.82846700 0.76380400 1.0
Mg Mg12 1 0.65693300 0.82846700 0.23619600 1.0
Mg Mg13 1 0.65693300 0.82846700 0.76380400 1.0
Mg Mg14 1 0.66666700 0.33333300 0.25562100 1.0
Mg Mg15 1 0.66666700 0.33333300 0.74437900 1.0
