Mg3Ga
传统材料 TRAMP-ID: mp-1094854 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg3Ga
MP-ID
mp-1094854
Elements
2
Sites
4
Density
2.7814
g/cm³
Volume
85.16
ų
Cell a
3.1715
Å
Cell b
3.1715
Å
Cell c
9.7760
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 |
|---|---|---|---|
| 9.05 | 9.7760 | 96.3 | (0,0,0,1) |
| 18.15 | 4.8880 | 19.8 | (0,0,0,2) |
| 27.37 | 3.2587 | 5.3 | (0,0,0,3) |
| 32.60 | 2.7466 | 31.1 | (1,0,-1,0) |
| 32.60 | 2.7466 | 15.5 | (1,-1,0,0) |
| 33.90 | 2.6442 | 16.4 | (1,0,-1,1) |
| 33.90 | 2.6442 | 8.2 | (1,-1,0,1) |
| 36.77 | 2.4440 | 33.9 | (0,0,0,4) |
| 37.56 | 2.3945 | 100.0 | (1,0,-1,2) |
| 37.56 | 2.3945 | 50.0 | (1,-1,0,2) |
| 43.07 | 2.1001 | 10.4 | (1,0,-1,3) |
| 43.07 | 2.1001 | 5.2 | (1,-1,0,3) |
| 46.44 | 1.9552 | 2.8 | (0,0,0,5) |
| 49.95 | 1.8258 | 27.2 | (1,0,-1,4) |
| 56.48 | 1.6293 | 1.1 | (0,0,0,6) |
| 57.89 | 1.5928 | 2.9 | (1,0,-1,5) |
| 57.89 | 1.5928 | 1.5 | (1,-1,0,5) |
| 58.18 | 1.5857 | 8.6 | (1,1,-2,0) |
| 58.18 | 1.5857 | 17.3 | (2,-1,-1,0) |
| 59.01 | 1.5653 | 1.9 | (1,1,-2,1) |
| 59.01 | 1.5653 | 3.7 | (2,-1,-1,1) |
| 61.47 | 1.5084 | 1.5 | (1,1,-2,2) |
| 61.47 | 1.5084 | 3.0 | (2,-1,-1,2) |
| 65.46 | 1.4259 | 1.8 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
-0.01298
eV/atom
Energy/atom
-1.99286
eV/atom
Energy above Hull
0.0808
eV/atom
Uncorrected Energy
-1.9929
eV/atom
Volume/atom
21.29
ų
c/a Ratio
3.0825
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0105
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.832
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094854
Reference Citation
The crystal structure and related material properties of Mg3Ga were obtained from the Materials Project database (MP-ID: mp-1094854, 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_Mg3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17147892
_cell_length_b 3.17147892
_cell_length_c 9.77603000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997746
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Ga
_chemical_formula_sum 'Mg3 Ga1'
_cell_volume 85.15632564
_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 0.66666700 0.33333300 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.74246600 1.0
Mg Mg2 1 0.00000000 0.00000000 0.25753400 1.0
Ga Ga3 1 0.66666700 0.33333300 0.50000000 1.0
