Basic Information
Formula
Mg6GaFe
MP-ID
mp-1022216
Elements
3
Sites
16
Density
2.8727
g/cm³
Volume
313.76
ų
Cell a
4.8687
Å
Cell b
6.0884
Å
Cell c
10.5850
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 16.75 | 5.2925 | 24.8 | (0,0,2) |
| 18.22 | 4.8687 | 17.8 | (1,0,0) |
| 24.85 | 3.5831 | 14.9 | (1,0,2) |
| 24.88 | 3.5785 | 1.5 | (1,1,1) |
| 29.34 | 3.0442 | 5.7 | (0,2,0) |
| 33.87 | 2.6463 | 14.3 | (0,0,4) |
| 33.97 | 2.6388 | 30.4 | (0,2,2) |
| 34.76 | 2.5812 | 7.1 | (1,2,0) |
| 36.93 | 2.4343 | 37.9 | (2,0,0) |
| 38.73 | 2.3250 | 51.6 | (1,0,4) |
| 38.82 | 2.3200 | 100.0 | (1,2,2) |
| 40.80 | 2.2116 | 5.2 | (2,0,2) |
| 45.41 | 1.9972 | 2.5 | (0,2,4) |
| 47.84 | 1.9012 | 2.8 | (2,2,0) |
| 49.32 | 1.8477 | 6.6 | (1,2,4) |
| 50.97 | 1.7916 | 8.5 | (2,0,4) |
| 51.04 | 1.7893 | 18.2 | (2,2,2) |
| 51.82 | 1.7642 | 1.1 | (0,0,6) |
| 55.39 | 1.6586 | 1.9 | (1,0,6) |
| 59.59 | 1.5516 | 1.2 | (3,0,2) |
| 59.91 | 1.5440 | 2.1 | (2,2,4) |
| 60.67 | 1.5264 | 16.3 | (0,2,6) |
| 60.86 | 1.5221 | 8.2 | (0,4,0) |
| 63.61 | 1.4628 | 1.3 | (0,4,2) |
Energy Properties
Formation Energy/atom
0.12667
eV/atom
Energy/atom
-2.53345
eV/atom
Energy above Hull
0.1805
eV/atom
Uncorrected Energy
-2.5335
eV/atom
Volume/atom
19.61
ų
c/a Ratio
2.1741
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.8092
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.015330
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.668
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022216
Reference Citation
The crystal structure and related material properties of Mg6GaFe were obtained from the Materials Project database (MP-ID: mp-1022216, 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_Mg6GaFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86864600
_cell_length_b 6.08841000
_cell_length_c 10.58500400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6GaFe
_chemical_formula_sum 'Mg12 Ga2 Fe2'
_cell_volume 313.76400160
_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 0.50000000 0.24865500 0.41686700 1.0
Mg Mg1 1 0.50000000 0.75134500 0.41686700 1.0
Mg Mg2 1 0.00000000 0.75864500 0.08765300 1.0
Mg Mg3 1 0.00000000 0.24135500 0.08765300 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32495800 1.0
Mg Mg5 1 0.00000000 0.50000000 0.33061600 1.0
Mg Mg6 1 0.50000000 0.74865500 0.91686700 1.0
Mg Mg7 1 0.50000000 0.25134500 0.91686700 1.0
Mg Mg8 1 0.00000000 0.25864500 0.58765300 1.0
Mg Mg9 1 0.00000000 0.74135500 0.58765300 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82495800 1.0
Mg Mg11 1 0.00000000 0.00000000 0.83061600 1.0
Ga Ga12 1 0.50000000 0.50000000 0.16787100 1.0
Ga Ga13 1 0.50000000 0.00000000 0.66787100 1.0
Fe Fe14 1 0.50000000 0.00000000 0.16751100 1.0
Fe Fe15 1 0.50000000 0.50000000 0.66751100 1.0
