Mg2Ga
传统材料 TRAMP-ID: mp-1094653 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Mg2Ga
MP-ID
mp-1094653
Elements
2
Sites
6
Density
3.1252
g/cm³
Volume
125.75
ų
Cell a
3.1013
Å
Cell b
3.1013
Å
Cell c
15.0969
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 11.72 | 7.5485 | 90.8 | (0,0,0,2) |
| 23.57 | 3.7742 | 12.4 | (0,0,0,4) |
| 33.36 | 2.6858 | 24.0 | (1,0,-1,0) |
| 33.36 | 2.6858 | 12.0 | (1,-1,0,0) |
| 33.90 | 2.6443 | 18.7 | (1,0,-1,1) |
| 33.90 | 2.6443 | 9.3 | (1,-1,0,1) |
| 35.48 | 2.5304 | 6.8 | (1,0,-1,2) |
| 35.48 | 2.5304 | 3.4 | (1,-1,0,2) |
| 35.68 | 2.5162 | 39.1 | (0,0,0,6) |
| 37.97 | 2.3695 | 100.0 | (1,0,-1,3) |
| 37.97 | 2.3695 | 50.0 | (1,-1,0,3) |
| 41.26 | 2.1883 | 2.9 | (1,0,-1,4) |
| 41.26 | 2.1883 | 1.5 | (1,-1,0,4) |
| 45.18 | 2.0068 | 12.4 | (1,0,-1,5) |
| 45.18 | 2.0068 | 6.2 | (1,-1,0,5) |
| 48.22 | 1.8871 | 4.1 | (0,0,0,8) |
| 49.65 | 1.8362 | 14.9 | (1,0,-1,6) |
| 49.65 | 1.8362 | 7.4 | (1,-1,0,6) |
| 54.57 | 1.6816 | 3.1 | (1,0,-1,7) |
| 54.57 | 1.6816 | 1.5 | (1,-1,0,7) |
| 59.62 | 1.5507 | 8.5 | (1,1,-2,0) |
| 59.62 | 1.5507 | 17.1 | (2,-1,-1,0) |
| 59.90 | 1.5441 | 2.1 | (1,0,-1,8) |
| 59.90 | 1.5441 | 1.0 | (1,-1,0,8) |
Energy Properties
Formation Energy/atom
-0.03325
eV/atom
Energy/atom
-2.12959
eV/atom
Energy above Hull
0.0834
eV/atom
Uncorrected Energy
-2.1296
eV/atom
Volume/atom
20.96
ų
c/a Ratio
4.8679
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0274
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000220
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
0.812
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-1094653
Reference Citation
The crystal structure and related material properties of Mg2Ga were obtained from the Materials Project database (MP-ID: mp-1094653, 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 3.10131698
_cell_length_b 3.10131698
_cell_length_c 15.09691100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997833
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 125.75090995
_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 0.33333300 0.66666700 0.08922200 1.0
Mg Mg1 1 0.33333300 0.66666700 0.41077800 1.0
Mg Mg2 1 0.66666700 0.33333300 0.58922200 1.0
Mg Mg3 1 0.66666700 0.33333300 0.91077800 1.0
Ga Ga4 1 0.66666700 0.33333300 0.25000000 1.0
Ga Ga5 1 0.33333300 0.66666700 0.75000000 1.0
