MgGa
传统材料 TRAMP-ID: mp-1095013 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgGa
MP-ID
mp-1095013
Elements
2
Sites
4
Density
2.8031
g/cm³
Volume
111.40
ų
Cell a
4.9062
Å
Cell b
4.9062
Å
Cell c
5.3443
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 |
|---|---|---|---|
| 20.91 | 4.2489 | 71.2 | (1,0,-1,0) |
| 20.91 | 4.2489 | 35.6 | (1,-1,0,0) |
| 26.81 | 3.3259 | 78.3 | (1,0,-1,1) |
| 33.54 | 2.6721 | 42.5 | (0,0,0,2) |
| 36.63 | 2.4531 | 100.0 | (2,-1,-1,0) |
| 39.85 | 2.2620 | 39.4 | (1,0,-1,2) |
| 42.55 | 2.1244 | 16.3 | (2,0,-2,0) |
| 45.97 | 1.9742 | 18.2 | (2,0,-2,1) |
| 50.51 | 1.8071 | 77.8 | (2,-1,-1,2) |
| 55.24 | 1.6629 | 9.8 | (2,0,-2,2) |
| 55.24 | 1.6629 | 4.9 | (2,-2,0,2) |
| 55.97 | 1.6429 | 10.0 | (1,0,-1,3) |
| 57.38 | 1.6059 | 4.4 | (2,1,-3,0) |
| 57.38 | 1.6059 | 8.7 | (3,-1,-2,0) |
| 60.17 | 1.5380 | 5.3 | (2,1,-3,1) |
| 60.17 | 1.5380 | 10.6 | (3,-1,-2,1) |
| 65.96 | 1.4163 | 11.2 | (3,0,-3,0) |
| 65.96 | 1.4163 | 5.6 | (3,-3,0,0) |
| 68.12 | 1.3765 | 10.1 | (3,-1,-2,2) |
| 68.12 | 1.3765 | 5.1 | (3,-2,-1,2) |
| 68.77 | 1.3650 | 5.3 | (2,0,-2,3) |
| 70.48 | 1.3361 | 4.6 | (0,0,0,4) |
| 74.44 | 1.2745 | 5.8 | (1,0,-1,4) |
| 76.06 | 1.2514 | 21.8 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.29674
eV/atom
Energy/atom
-2.03255
eV/atom
Energy above Hull
0.4300
eV/atom
Uncorrected Energy
-2.0325
eV/atom
Volume/atom
27.85
ų
c/a Ratio
1.0893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
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
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.589
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-1095013
Reference Citation
The crystal structure and related material properties of MgGa were obtained from the Materials Project database (MP-ID: mp-1095013, 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_MgGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90615760
_cell_length_b 4.90615760
_cell_length_c 5.34427200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999459
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa
_chemical_formula_sum 'Mg2 Ga2'
_cell_volume 111.40436273
_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 0.66666700 0.33333300 0.25000000 1.0
Mg Mg1 1 0.33333300 0.66666700 0.75000000 1.0
Ga Ga2 1 0.66666700 0.33333300 0.75000000 1.0
Ga Ga3 1 0.33333300 0.66666700 0.25000000 1.0
