Mg5Ga
传统材料 TRAMP-ID: mp-1094631 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg5Ga
MP-ID
mp-1094631
Elements
2
Sites
6
Density
2.4046
g/cm³
Volume
132.07
ų
Cell a
3.1244
Å
Cell b
3.1244
Å
Cell c
15.6220
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 |
|---|---|---|---|
| 5.66 | 15.6220 | 100.0 | (0,0,0,1) |
| 11.33 | 7.8110 | 24.9 | (0,0,0,2) |
| 17.03 | 5.2073 | 9.1 | (0,0,0,3) |
| 22.77 | 3.9055 | 3.4 | (0,0,0,4) |
| 28.57 | 3.1244 | 1.3 | (0,0,0,5) |
| 33.11 | 2.7058 | 9.5 | (1,-1,0,0) |
| 33.11 | 2.7058 | 19.0 | (1,0,-1,0) |
| 33.61 | 2.6661 | 3.4 | (1,-1,0,1) |
| 33.61 | 2.6661 | 6.8 | (1,0,-1,1) |
| 34.45 | 2.6037 | 28.5 | (0,0,0,6) |
| 35.10 | 2.5568 | 8.1 | (1,0,-1,2) |
| 37.46 | 2.4010 | 35.1 | (1,-1,0,3) |
| 37.46 | 2.4010 | 70.2 | (1,0,-1,3) |
| 40.42 | 2.2317 | 1.9 | (0,0,0,7) |
| 40.56 | 2.2242 | 8.0 | (1,0,-1,4) |
| 44.28 | 2.0454 | 5.7 | (1,0,-1,5) |
| 46.51 | 1.9528 | 1.2 | (0,0,0,8) |
| 48.52 | 1.8762 | 6.2 | (1,-1,0,6) |
| 48.52 | 1.8762 | 12.5 | (1,0,-1,6) |
| 53.20 | 1.7217 | 1.7 | (1,0,-1,7) |
| 58.27 | 1.5835 | 1.3 | (1,0,-1,8) |
| 59.14 | 1.5622 | 11.6 | (2,-1,-1,0) |
| 59.14 | 1.5622 | 5.8 | (1,1,-2,0) |
| 59.46 | 1.5545 | 1.5 | (2,-1,-1,1) |
Energy Properties
Formation Energy/atom
0.01709
eV/atom
Energy/atom
-1.84632
eV/atom
Energy above Hull
0.0796
eV/atom
Uncorrected Energy
-1.8463
eV/atom
Volume/atom
22.01
ų
c/a Ratio
5.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0062
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.824
Family
Mg-based Alloy
Matrix Element
Mg · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094631
Reference Citation
The crystal structure and related material properties of Mg5Ga were obtained from the Materials Project database (MP-ID: mp-1094631, 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_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12443468
_cell_length_b 3.12443468
_cell_length_c 15.62201800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001437
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ga
_chemical_formula_sum 'Mg5 Ga1'
_cell_volume 132.07195350
_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 0.84119200 1.0
Mg Mg1 1 0.66666700 0.33333300 0.66848200 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.33151800 1.0
Mg Mg4 1 0.00000000 0.00000000 0.15880800 1.0
Ga Ga5 1 0.66666700 0.33333300 0.00000000 1.0
