MgGa5
传统材料 TRAMP-ID: mp-1094618 · Space group: P-6m2 (#187)
Basic Information
Formula
MgGa5
MP-ID
mp-1094618
Elements
2
Sites
6
Density
5.3913
g/cm³
Volume
114.86
ų
Cell a
3.0630
Å
Cell b
3.0630
Å
Cell c
14.1362
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.25 | 14.1362 | 20.4 | (0,0,0,1) |
| 12.52 | 7.0681 | 5.1 | (0,0,0,2) |
| 18.83 | 4.7121 | 2.0 | (0,0,0,3) |
| 33.79 | 2.6527 | 25.7 | (1,0,-1,0) |
| 34.40 | 2.6072 | 2.7 | (1,0,-1,1) |
| 36.17 | 2.4835 | 1.6 | (1,0,-1,2) |
| 38.20 | 2.3560 | 23.4 | (0,0,0,6) |
| 38.96 | 2.3116 | 100.0 | (1,0,-1,3) |
| 42.62 | 2.1215 | 1.5 | (1,0,-1,4) |
| 46.97 | 1.9345 | 1.2 | (1,0,-1,5) |
| 51.91 | 1.7616 | 14.8 | (1,0,-1,6) |
| 60.45 | 1.5315 | 5.9 | (1,1,-2,0) |
| 60.45 | 1.5315 | 11.7 | (2,-1,-1,0) |
| 69.56 | 1.3515 | 17.1 | (1,0,-1,9) |
| 71.08 | 1.3263 | 1.8 | (2,0,-2,0) |
| 73.79 | 1.2841 | 6.3 | (1,1,-2,6) |
| 73.79 | 1.2841 | 12.6 | (2,-1,-1,6) |
| 74.29 | 1.2767 | 9.4 | (2,0,-2,3) |
| 74.29 | 1.2767 | 4.7 | (2,-2,0,3) |
| 81.75 | 1.1780 | 2.4 | (0,0,0,12) |
| 83.67 | 1.1558 | 2.3 | (2,0,-2,6) |
| 83.67 | 1.1558 | 1.2 | (2,-2,0,6) |
Energy Properties
Formation Energy/atom
0.01496
eV/atom
Energy/atom
-2.78019
eV/atom
Energy above Hull
0.0824
eV/atom
Uncorrected Energy
-2.7802
eV/atom
Volume/atom
19.14
ų
c/a Ratio
4.6151
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.657
Family
Binary Alloy
Matrix Element
Ga · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094618
Reference Citation
The crystal structure and related material properties of MgGa5 were obtained from the Materials Project database (MP-ID: mp-1094618, 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_MgGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06303961
_cell_length_b 3.06303961
_cell_length_c 14.13622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999153
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa5
_chemical_formula_sum 'Mg1 Ga5'
_cell_volume 114.86011610
_cell_formula_units_Z 1
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 0.00000000 1.0
Ga Ga1 1 0.66666700 0.33333300 0.83289800 1.0
Ga Ga2 1 0.00000000 0.00000000 0.66699700 1.0
Ga Ga3 1 0.66666700 0.33333300 0.50000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.33300300 1.0
Ga Ga5 1 0.66666700 0.33333300 0.16710200 1.0
