BaMg7
传统材料 TRAMP-ID: mp-1016333 · Space group: P-6m2 (#187)
Basic Information
Formula
BaMg7
MP-ID
mp-1016333
Elements
2
Sites
8
Density
2.3056
g/cm³
Volume
221.44
ų
Cell a
6.9429
Å
Cell b
6.9429
Å
Cell c
5.3046
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 |
|---|---|---|---|
| 14.73 | 6.0127 | 73.5 | (1,0,-1,0) |
| 16.71 | 5.3046 | 21.5 | (0,0,0,1) |
| 22.35 | 3.9778 | 75.9 | (1,0,-1,1) |
| 25.66 | 3.4714 | 16.4 | (2,-1,-1,0) |
| 25.66 | 3.4714 | 8.2 | (1,1,-2,0) |
| 29.72 | 3.0064 | 48.0 | (2,0,-2,0) |
| 30.78 | 2.9047 | 29.1 | (2,-1,-1,1) |
| 33.79 | 2.6523 | 33.9 | (0,0,0,2) |
| 34.29 | 2.6155 | 50.0 | (2,-2,0,1) |
| 34.29 | 2.6155 | 100.0 | (2,0,-2,1) |
| 37.05 | 2.4267 | 15.7 | (1,0,-1,2) |
| 39.66 | 2.2726 | 19.6 | (3,-1,-2,0) |
| 42.91 | 2.1076 | 12.3 | (2,-1,-1,2) |
| 43.31 | 2.0890 | 17.4 | (3,-1,-2,1) |
| 45.24 | 2.0042 | 1.7 | (3,-3,0,0) |
| 45.24 | 2.0042 | 3.3 | (3,0,-3,0) |
| 45.61 | 1.9889 | 28.8 | (2,0,-2,2) |
| 48.56 | 1.8749 | 3.2 | (3,-3,0,1) |
| 48.56 | 1.8749 | 6.3 | (3,0,-3,1) |
| 51.70 | 1.7682 | 1.1 | (0,0,0,3) |
| 52.74 | 1.7357 | 26.3 | (4,-2,-2,0) |
| 53.07 | 1.7257 | 5.6 | (3,-2,-1,2) |
| 53.07 | 1.7257 | 11.2 | (3,-1,-2,2) |
| 54.06 | 1.6964 | 6.9 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
0.12086
eV/atom
Energy/atom
-1.54567
eV/atom
Energy above Hull
0.1545
eV/atom
Uncorrected Energy
-1.5457
eV/atom
Volume/atom
27.68
ų
c/a Ratio
0.7640
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0024
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.680
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016333
Reference Citation
The crystal structure and related material properties of BaMg7 were obtained from the Materials Project database (MP-ID: mp-1016333, 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_BaMg7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94287464
_cell_length_b 6.94287464
_cell_length_c 5.30463500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000611
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg7
_chemical_formula_sum 'Ba1 Mg7'
_cell_volume 221.44442904
_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 0.01168400 0.50584200 0.50000000 1.0
Mg Mg2 1 0.49415800 0.50584200 0.50000000 1.0
Mg Mg3 1 0.49415800 0.98831600 0.50000000 1.0
Mg Mg4 1 0.18017500 0.36035000 0.00000000 1.0
Mg Mg5 1 0.18017500 0.81982500 0.00000000 1.0
Mg Mg6 1 0.63965000 0.81982500 0.00000000 1.0
Mg Mg7 1 0.66666700 0.33333300 0.00000000 1.0
