Mg2Ga
传统材料 TRAMP-ID: mp-1094610 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg2Ga
MP-ID
mp-1094610
Elements
2
Sites
6
Density
3.1480
g/cm³
Volume
124.84
ų
Cell a
3.1178
Å
Cell b
3.1178
Å
Cell c
14.8289
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 |
|---|---|---|---|
| 5.96 | 14.8289 | 98.9 | (0,0,0,1) |
| 11.94 | 7.4145 | 17.7 | (0,0,0,2) |
| 17.95 | 4.9430 | 30.3 | (0,0,0,3) |
| 24.00 | 3.7072 | 3.7 | (0,0,0,4) |
| 33.18 | 2.7001 | 50.3 | (1,0,-1,0) |
| 33.74 | 2.6565 | 7.0 | (1,0,-1,1) |
| 33.74 | 2.6564 | 3.5 | (1,-1,0,1) |
| 35.38 | 2.5371 | 5.6 | (1,0,-1,2) |
| 36.35 | 2.4715 | 34.6 | (0,0,0,6) |
| 37.97 | 2.3696 | 100.0 | (1,0,-1,3) |
| 37.97 | 2.3696 | 50.0 | (1,-1,0,3) |
| 41.37 | 2.1826 | 11.2 | (1,0,-1,4) |
| 42.68 | 2.1184 | 3.2 | (0,0,0,7) |
| 45.43 | 1.9966 | 1.9 | (1,0,-1,5) |
| 50.03 | 1.8231 | 20.2 | (1,0,-1,6) |
| 50.03 | 1.8231 | 10.1 | (1,-1,0,6) |
| 55.10 | 1.6667 | 3.9 | (1,0,-1,7) |
| 55.79 | 1.6477 | 1.7 | (0,0,0,9) |
| 59.28 | 1.5589 | 25.0 | (2,-1,-1,0) |
| 59.64 | 1.5504 | 1.6 | (2,-1,-1,1) |
| 60.71 | 1.5256 | 1.7 | (2,-1,-1,2) |
| 62.47 | 1.4867 | 2.1 | (1,1,-2,3) |
| 62.47 | 1.4867 | 4.3 | (2,-1,-1,3) |
| 64.89 | 1.4370 | 1.4 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.03456
eV/atom
Energy/atom
-2.13091
eV/atom
Energy above Hull
0.0821
eV/atom
Uncorrected Energy
-2.1309
eV/atom
Volume/atom
20.81
ų
c/a Ratio
4.7562
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0042
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.813
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-1094610
Reference Citation
The crystal structure and related material properties of Mg2Ga were obtained from the Materials Project database (MP-ID: mp-1094610, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11783361
_cell_length_b 3.11783361
_cell_length_c 14.82889100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999175
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 124.83754225
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.17757300 1.0
Mg Mg2 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.82242600 1.0
Ga Ga4 1 0.00000000 0.00000000 0.33747000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.66253000 1.0
