MgGa
传统材料 TRAMP-ID: mp-1094627 · Space group: P-6m2 (#187)
Basic Information
Formula
MgGa
MP-ID
mp-1094627
Elements
2
Sites
6
Density
3.7412
g/cm³
Volume
125.20
ų
Cell a
3.0719
Å
Cell b
3.0719
Å
Cell c
15.3204
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 |
|---|---|---|---|
| 5.77 | 15.3204 | 100.0 | (0,0,0,1) |
| 17.37 | 5.1068 | 2.5 | (0,0,0,3) |
| 29.14 | 3.0641 | 2.5 | (0,0,0,5) |
| 33.69 | 2.6604 | 10.3 | (1,0,-1,0) |
| 33.69 | 2.6604 | 5.2 | (1,-1,0,0) |
| 34.21 | 2.6211 | 1.9 | (1,0,-1,1) |
| 35.15 | 2.5534 | 16.9 | (0,0,0,6) |
| 35.73 | 2.5131 | 4.8 | (1,0,-1,2) |
| 35.73 | 2.5131 | 2.4 | (1,-1,0,2) |
| 38.14 | 2.3594 | 41.0 | (1,0,-1,3) |
| 38.14 | 2.3594 | 20.5 | (1,-1,0,3) |
| 41.25 | 2.1886 | 1.4 | (0,0,0,7) |
| 41.32 | 2.1850 | 3.8 | (1,0,-1,4) |
| 41.32 | 2.1850 | 1.9 | (1,-1,0,4) |
| 49.48 | 1.8422 | 6.8 | (1,0,-1,6) |
| 49.48 | 1.8422 | 3.4 | (1,-1,0,6) |
| 60.25 | 1.5360 | 3.4 | (1,1,-2,0) |
| 60.25 | 1.5360 | 6.8 | (2,-1,-1,0) |
| 60.59 | 1.5283 | 1.4 | (2,-1,-1,1) |
| 65.05 | 1.4339 | 7.9 | (1,0,-1,9) |
| 65.05 | 1.4339 | 3.9 | (1,-1,0,9) |
| 70.84 | 1.3302 | 1.1 | (2,0,-2,0) |
| 71.71 | 1.3162 | 3.9 | (1,1,-2,6) |
| 71.71 | 1.3162 | 7.8 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
0.00010
eV/atom
Energy/atom
-2.32919
eV/atom
Energy above Hull
0.1333
eV/atom
Uncorrected Energy
-2.3292
eV/atom
Volume/atom
20.87
ų
c/a Ratio
4.9872
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0094
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.700
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094627
Reference Citation
The crystal structure and related material properties of MgGa were obtained from the Materials Project database (MP-ID: mp-1094627, 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_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07191488
_cell_length_b 3.07191488
_cell_length_c 15.32036400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997586
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg3 Ga3'
_cell_volume 125.20399203
_cell_formula_units_Z 3
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 0.66666700 0.33333300 0.67360400 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666700 0.33333300 0.32639600 1.0
Ga Ga3 1 0.66666700 0.33333300 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.83245000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.16755000 1.0
