Mg2Ga
传统材料 TRAMP-ID: mp-1094656 · Space group: P-62m (#189)
Basic Information
Formula
Mg2Ga
MP-ID
mp-1094656
Elements
2
Sites
6
Density
3.1572
g/cm³
Volume
124.48
ų
Cell a
5.4396
Å
Cell b
5.4396
Å
Cell c
4.8576
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 18.26 | 4.8576 | 28.3 | (0,0,0,1) |
| 18.84 | 4.7108 | 21.8 | (1,0,-1,0) |
| 26.35 | 3.3818 | 16.4 | (1,0,-1,1) |
| 32.93 | 2.7198 | 50.6 | (2,-1,-1,0) |
| 37.01 | 2.4288 | 34.1 | (0,0,0,2) |
| 37.91 | 2.3731 | 100.0 | (2,-1,-1,1) |
| 37.91 | 2.3731 | 50.0 | (1,1,-2,1) |
| 38.21 | 2.3554 | 1.9 | (2,0,-2,0) |
| 41.85 | 2.1588 | 5.8 | (1,0,-1,2) |
| 42.66 | 2.1194 | 6.0 | (2,0,-2,1) |
| 50.37 | 1.8116 | 29.7 | (2,-1,-1,2) |
| 51.31 | 1.7805 | 1.9 | (3,-1,-2,0) |
| 54.25 | 1.6909 | 1.3 | (2,0,-2,2) |
| 54.92 | 1.6718 | 4.9 | (3,-1,-2,1) |
| 56.86 | 1.6192 | 1.4 | (0,0,0,3) |
| 58.81 | 1.5703 | 8.4 | (3,-3,0,0) |
| 58.81 | 1.5703 | 16.8 | (3,0,-3,0) |
| 60.46 | 1.5313 | 1.6 | (1,0,-1,3) |
| 62.12 | 1.4942 | 2.2 | (3,-3,0,1) |
| 62.12 | 1.4942 | 4.3 | (3,0,-3,1) |
| 64.94 | 1.4360 | 1.8 | (3,-1,-2,2) |
| 67.30 | 1.3913 | 26.0 | (2,-1,-1,3) |
| 69.07 | 1.3599 | 3.7 | (4,-2,-2,0) |
| 69.07 | 1.3599 | 1.8 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.04547
eV/atom
Energy/atom
-2.14181
eV/atom
Energy above Hull
0.0712
eV/atom
Uncorrected Energy
-2.1418
eV/atom
Volume/atom
20.75
ų
c/a Ratio
0.8930
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0060
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.820
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094656
Reference Citation
The crystal structure and related material properties of Mg2Ga were obtained from the Materials Project database (MP-ID: mp-1094656, 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_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43959076
_cell_length_b 5.43959076
_cell_length_c 4.85762900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000920
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 124.47650569
_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 0.34133300 0.00000000 0.00000000 1.0
Mg Mg1 1 0.65866700 0.65866700 0.00000000 1.0
Mg Mg2 1 0.00000000 0.34133300 0.00000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga4 1 0.33333300 0.66666700 0.50000000 1.0
Ga Ga5 1 0.66666700 0.33333300 0.50000000 1.0
