MgGa2
传统材料 TRAMP-ID: mp-1094641 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgGa2
MP-ID
mp-1094641
Elements
2
Sites
6
Density
4.5923
g/cm³
Volume
118.42
ų
Cell a
3.0403
Å
Cell b
3.0403
Å
Cell c
14.7935
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 |
|---|---|---|---|
| 11.96 | 7.3968 | 29.0 | (0,0,0,2) |
| 24.06 | 3.6984 | 5.2 | (0,0,0,4) |
| 34.05 | 2.6330 | 15.9 | (1,0,-1,0) |
| 34.05 | 2.6330 | 8.0 | (1,-1,0,0) |
| 34.60 | 2.5922 | 10.2 | (1,0,-1,1) |
| 36.21 | 2.4805 | 3.2 | (1,0,-1,2) |
| 36.44 | 2.4656 | 26.4 | (0,0,0,6) |
| 38.77 | 2.3226 | 100.0 | (1,0,-1,3) |
| 42.13 | 2.1449 | 1.8 | (1,0,-1,4) |
| 46.15 | 1.9669 | 5.2 | (1,0,-1,5) |
| 49.28 | 1.8492 | 1.0 | (0,0,0,8) |
| 50.73 | 1.7997 | 15.0 | (1,0,-1,6) |
| 55.78 | 1.6481 | 1.4 | (1,0,-1,7) |
| 60.95 | 1.5202 | 5.6 | (1,1,-2,0) |
| 60.95 | 1.5202 | 11.3 | (2,-1,-1,0) |
| 62.36 | 1.4890 | 1.7 | (2,-1,-1,2) |
| 66.50 | 1.4060 | 1.2 | (2,-1,-1,4) |
| 67.13 | 1.3943 | 18.7 | (1,0,-1,9) |
| 71.69 | 1.3165 | 1.7 | (2,0,-2,0) |
| 73.14 | 1.2940 | 6.4 | (1,1,-2,6) |
| 73.14 | 1.2940 | 12.8 | (2,-1,-1,6) |
| 74.62 | 1.2719 | 9.1 | (2,0,-2,3) |
| 74.62 | 1.2719 | 4.5 | (2,-2,0,3) |
| 77.41 | 1.2328 | 2.7 | (0,0,0,12) |
Energy Properties
Formation Energy/atom
-0.01458
eV/atom
Energy/atom
-2.57680
eV/atom
Energy above Hull
0.1050
eV/atom
Uncorrected Energy
-2.5768
eV/atom
Volume/atom
19.74
ų
c/a Ratio
4.8658
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0052
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.633
Family
Binary Alloy
Matrix Element
Ga · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094641
Reference Citation
The crystal structure and related material properties of MgGa2 were obtained from the Materials Project database (MP-ID: mp-1094641, 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_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04029551
_cell_length_b 3.04029551
_cell_length_c 14.79352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998924
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg2 Ga4'
_cell_volume 118.42242326
_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 0.75000000 1.0
Mg Mg1 1 0.66666700 0.33333300 0.25000000 1.0
Ga Ga2 1 0.66666700 0.33333300 0.91743300 1.0
Ga Ga3 1 0.66666700 0.33333300 0.58256700 1.0
Ga Ga4 1 0.33333300 0.66666700 0.41743300 1.0
Ga Ga5 1 0.33333300 0.66666700 0.08256700 1.0
