Mg3Ga
传统材料 TRAMP-ID: mp-1016221 · Space group: Pmm2 (#25)
Basic Information
Formula
Mg3Ga
MP-ID
mp-1016221
Elements
2
Sites
4
Density
2.9189
g/cm³
Volume
81.15
ų
Cell a
3.2811
Å
Cell b
4.8448
Å
Cell c
5.1048
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 17.37 | 5.1048 | 21.6 | (0,0,1) |
| 18.31 | 4.8448 | 17.8 | (0,1,0) |
| 25.35 | 3.5141 | 15.6 | (0,1,1) |
| 27.18 | 3.2811 | 7.1 | (1,0,0) |
| 32.44 | 2.7601 | 24.5 | (1,0,1) |
| 32.97 | 2.7167 | 8.6 | (1,1,0) |
| 35.16 | 2.5524 | 16.0 | (0,0,2) |
| 37.11 | 2.4224 | 31.1 | (0,2,0) |
| 37.50 | 2.3982 | 100.0 | (1,1,1) |
| 39.92 | 2.2582 | 33.1 | (0,1,2) |
| 41.25 | 2.1885 | 5.0 | (0,2,1) |
| 45.00 | 2.0146 | 3.0 | (1,0,2) |
| 46.60 | 1.9488 | 3.3 | (1,2,0) |
| 48.97 | 1.8602 | 6.6 | (1,1,2) |
| 50.10 | 1.8207 | 14.0 | (1,2,1) |
| 52.05 | 1.7571 | 10.1 | (0,2,2) |
| 53.88 | 1.7016 | 1.2 | (0,0,3) |
| 56.06 | 1.6405 | 9.0 | (2,0,0) |
| 57.40 | 1.6055 | 1.6 | (0,1,3) |
| 59.15 | 1.5619 | 1.7 | (2,0,1) |
| 59.49 | 1.5539 | 1.5 | (2,1,0) |
| 59.70 | 1.5489 | 2.6 | (1,2,2) |
| 60.09 | 1.5397 | 1.4 | (0,3,1) |
| 61.38 | 1.5105 | 12.9 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.02856
eV/atom
Energy/atom
-2.00843
eV/atom
Energy above Hull
0.0652
eV/atom
Uncorrected Energy
-6.0292
eV/atom
Volume/atom
20.29
ų
c/a Ratio
1.5558
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.843
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016221
Reference Citation
The crystal structure and related material properties of Mg3Ga were obtained from the Materials Project database (MP-ID: mp-1016221, 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 3.28106026
_cell_length_b 4.84480424
_cell_length_c 5.10477789
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Ga
_chemical_formula_sum 'Mg3 Ga1'
_cell_volume 81.14603255
_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 0.67965316 1.0
Mg Mg1 1 0.00000000 0.50000000 0.31525613 1.0
Mg Mg2 1 0.50000000 0.50000000 0.82816392 1.0
Ga Ga3 1 0.50000000 -0.00000000 0.17692679 1.0
