MgGa3
Traditional Materials TRAMP-ID: mp-1094645 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgGa3
MP-ID
mp-1094645
Elements
2
Sites
8
Density
5.4009
g/cm³
Volume
143.57
ų
Cell a
5.8574
Å
Cell b
5.8574
Å
Cell c
4.8318
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 |
|---|---|---|---|
| 17.48 | 5.0727 | 8.2 | (1,0,-1,0) |
| 25.46 | 3.4987 | 10.3 | (1,0,-1,1) |
| 30.52 | 2.9287 | 1.7 | (1,1,-2,0) |
| 30.52 | 2.9287 | 3.5 | (2,-1,-1,0) |
| 35.39 | 2.5363 | 23.8 | (2,0,-2,0) |
| 37.22 | 2.4159 | 27.7 | (0,0,0,2) |
| 40.15 | 2.2457 | 100.0 | (2,0,-2,1) |
| 41.40 | 2.1812 | 1.9 | (1,0,-1,2) |
| 48.87 | 1.8637 | 1.9 | (2,-1,-1,2) |
| 51.26 | 1.7821 | 5.1 | (3,-1,-2,1) |
| 52.30 | 1.7493 | 15.1 | (2,0,-2,2) |
| 54.25 | 1.6909 | 1.1 | (3,0,-3,0) |
| 63.53 | 1.4644 | 5.4 | (2,2,-4,0) |
| 63.53 | 1.4644 | 10.8 | (4,-2,-2,0) |
| 67.63 | 1.3853 | 1.1 | (3,0,-3,2) |
| 69.08 | 1.3596 | 19.0 | (2,0,-2,3) |
| 74.88 | 1.2682 | 1.6 | (4,0,-4,0) |
| 75.99 | 1.2523 | 6.3 | (2,2,-4,2) |
| 75.99 | 1.2523 | 12.6 | (4,-2,-2,2) |
| 77.88 | 1.2266 | 8.8 | (4,0,-4,1) |
| 77.88 | 1.2266 | 4.4 | (4,-4,0,1) |
| 79.32 | 1.2080 | 2.8 | (0,0,0,4) |
| 86.72 | 1.1229 | 2.2 | (4,0,-4,2) |
| 86.72 | 1.1229 | 1.1 | (4,-4,0,2) |
Energy Properties
Formation Energy/atom
-0.06847
eV/atom
Energy/atom
-2.74716
eV/atom
Energy above Hull
0.0327
eV/atom
Uncorrected Energy
-9.6352
eV/atom
Volume/atom
17.95
ų
c/a Ratio
0.8249
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.700
Family
Binary Alloy
Matrix Element
Ga · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094645
Reference Citation
The crystal structure and related material properties of MgGa3 were obtained from the Materials Project database (MP-ID: mp-1094645, 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_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85741440
_cell_length_b 5.85741440
_cell_length_c 4.83178509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999281
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa3
_chemical_formula_sum 'Mg2 Ga6'
_cell_volume 143.56552852
_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 0.75000000 1.0
Mg Mg1 1 0.33333300 0.66666700 0.25000000 1.0
Ga Ga2 1 0.16255991 0.83744009 0.75000000 1.0
Ga Ga3 1 0.67488117 0.83744009 0.75000000 1.0
Ga Ga4 1 0.16255991 0.32511883 0.75000000 1.0
Ga Ga5 1 0.83744009 0.16255991 0.25000000 1.0
Ga Ga6 1 0.83744009 0.67488117 0.25000000 1.0
Ga Ga7 1 0.32511883 0.16255991 0.25000000 1.0
