MgGa2
传统材料 TRAMP-ID: mp-1094611 · Space group: P-6m2 (#187)
Basic Information
Formula
MgGa2
MP-ID
mp-1094611
Elements
2
Sites
6
Density
4.5359
g/cm³
Volume
119.90
ų
Cell a
3.0631
Å
Cell b
3.0631
Å
Cell c
14.7554
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 |
|---|---|---|---|
| 5.99 | 14.7554 | 35.9 | (0,0,0,1) |
| 12.00 | 7.3777 | 7.6 | (0,0,0,2) |
| 18.04 | 4.9185 | 16.2 | (0,0,0,3) |
| 24.13 | 3.6889 | 3.3 | (0,0,0,4) |
| 30.29 | 2.9511 | 2.0 | (0,0,0,5) |
| 33.79 | 2.6527 | 43.3 | (1,0,-1,0) |
| 34.35 | 2.6109 | 1.8 | (1,-1,0,1) |
| 34.35 | 2.6109 | 3.6 | (1,0,-1,1) |
| 35.98 | 2.4963 | 1.7 | (1,-1,0,2) |
| 35.98 | 2.4963 | 3.5 | (1,0,-1,2) |
| 36.54 | 2.4592 | 37.6 | (0,0,0,6) |
| 38.56 | 2.3348 | 50.0 | (1,-1,0,3) |
| 38.56 | 2.3348 | 100.0 | (1,0,-1,3) |
| 41.95 | 2.1537 | 2.4 | (1,0,-1,4) |
| 46.00 | 1.9728 | 1.2 | (1,0,-1,5) |
| 50.61 | 1.8035 | 26.6 | (1,0,-1,6) |
| 55.70 | 1.6503 | 2.1 | (1,0,-1,7) |
| 60.45 | 1.5316 | 25.1 | (2,-1,-1,0) |
| 61.20 | 1.5144 | 1.6 | (1,0,-1,8) |
| 63.63 | 1.4623 | 3.3 | (2,-1,-1,3) |
| 66.05 | 1.4145 | 1.2 | (2,-1,-1,4) |
| 67.12 | 1.3946 | 27.2 | (1,0,-1,9) |
| 69.10 | 1.3594 | 1.1 | (2,-1,-1,5) |
| 71.07 | 1.3264 | 1.6 | (2,-2,0,0) |
Energy Properties
Formation Energy/atom
-0.01465
eV/atom
Energy/atom
-2.57688
eV/atom
Energy above Hull
0.1049
eV/atom
Uncorrected Energy
-2.5769
eV/atom
Volume/atom
19.98
ų
c/a Ratio
4.8172
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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-1094611
Reference Citation
The crystal structure and related material properties of MgGa2 were obtained from the Materials Project database (MP-ID: mp-1094611, 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 3.06309021
_cell_length_b 3.06309021
_cell_length_c 14.75541000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000460
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg2 Ga4'
_cell_volume 119.89510943
_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 0.16650000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.83350000 1.0
Ga Ga2 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.66666700 0.33333300 0.32963800 1.0
Ga Ga4 1 0.66666700 0.33333300 0.00000000 1.0
Ga Ga5 1 0.66666700 0.33333300 0.67036200 1.0
