MgGa
传统材料 TRAMP-ID: mp-1094992 · Space group: P6_3mc (#186)
Basic Information
Formula
MgGa
MP-ID
mp-1094992
Elements
2
Sites
4
Density
2.4688
g/cm³
Volume
126.49
ų
Cell a
4.4691
Å
Cell b
4.4691
Å
Cell c
7.3126
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 22.98 | 3.8704 | 22.4 | (1,-1,0,0) |
| 22.98 | 3.8704 | 44.8 | (1,0,-1,0) |
| 24.34 | 3.6563 | 47.4 | (0,0,0,2) |
| 26.05 | 3.4208 | 100.0 | (1,0,-1,1) |
| 33.72 | 2.6579 | 30.6 | (1,0,-1,2) |
| 40.36 | 2.2346 | 60.2 | (2,-1,-1,0) |
| 43.90 | 2.0626 | 62.8 | (1,0,-1,3) |
| 46.95 | 1.9352 | 9.6 | (2,0,-2,0) |
| 47.70 | 1.9067 | 30.2 | (2,-1,-1,2) |
| 47.70 | 1.9067 | 15.1 | (1,1,-2,2) |
| 48.67 | 1.8708 | 6.0 | (2,-2,0,1) |
| 48.67 | 1.8708 | 12.0 | (2,0,-2,1) |
| 49.88 | 1.8282 | 2.5 | (0,0,0,4) |
| 53.58 | 1.7104 | 7.9 | (2,0,-2,2) |
| 55.60 | 1.6530 | 2.7 | (1,0,-1,4) |
| 61.15 | 1.5156 | 22.6 | (2,0,-2,3) |
| 63.60 | 1.4629 | 5.0 | (3,-1,-2,0) |
| 63.60 | 1.4629 | 2.5 | (2,1,-3,0) |
| 65.02 | 1.4345 | 9.7 | (3,-1,-2,1) |
| 65.02 | 1.4345 | 4.9 | (2,1,-3,1) |
| 66.03 | 1.4150 | 6.3 | (2,-1,-1,4) |
| 68.60 | 1.3681 | 15.7 | (1,0,-1,5) |
| 69.17 | 1.3582 | 4.7 | (3,-1,-2,2) |
| 69.17 | 1.3582 | 2.4 | (2,1,-3,2) |
Energy Properties
Formation Energy/atom
0.53105
eV/atom
Energy/atom
-1.79824
eV/atom
Energy above Hull
0.6643
eV/atom
Uncorrected Energy
-1.7982
eV/atom
Volume/atom
31.62
ų
c/a Ratio
1.6363
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0147
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.589
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094992
Reference Citation
The crystal structure and related material properties of MgGa were obtained from the Materials Project database (MP-ID: mp-1094992, 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_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46914020
_cell_length_b 4.46914020
_cell_length_c 7.31262900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000291
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg2 Ga2'
_cell_volume 126.48881289
_cell_formula_units_Z 2
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 0.62510100 1.0
Mg Mg1 1 0.33333300 0.66666700 0.12510100 1.0
Ga Ga2 1 0.66666700 0.33333300 0.99990000 1.0
Ga Ga3 1 0.33333300 0.66666700 0.49990000 1.0
