Basic Information
Formula
Mg14GaFe
MP-ID
mp-1027847
Elements
3
Sites
16
Density
2.3120
g/cm³
Volume
334.58
ų
Cell a
6.2608
Å
Cell b
6.2608
Å
Cell c
9.8562
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 |
|---|---|---|---|
| 16.35 | 5.4220 | 27.8 | (1,0,-1,0) |
| 18.00 | 4.9281 | 6.0 | (0,0,0,2) |
| 24.41 | 3.6468 | 13.5 | (1,0,-1,2) |
| 28.51 | 3.1304 | 6.0 | (2,-1,-1,0) |
| 33.04 | 2.7110 | 39.6 | (2,0,-2,0) |
| 33.93 | 2.6424 | 7.1 | (2,-1,-1,2) |
| 36.46 | 2.4641 | 36.6 | (0,0,0,4) |
| 37.88 | 2.3753 | 100.0 | (2,0,-2,2) |
| 37.88 | 2.3753 | 50.0 | (0,2,-2,2) |
| 40.20 | 2.2433 | 5.6 | (1,0,-1,4) |
| 44.19 | 2.0493 | 1.4 | (3,-1,-2,0) |
| 46.93 | 1.9362 | 3.1 | (2,-1,-1,4) |
| 48.08 | 1.8923 | 2.7 | (3,-1,-2,2) |
| 48.08 | 1.8923 | 5.5 | (2,1,-3,2) |
| 50.02 | 1.8234 | 23.3 | (2,0,-2,4) |
| 54.04 | 1.6968 | 1.4 | (3,0,-3,2) |
| 58.59 | 1.5756 | 1.1 | (2,1,-3,4) |
| 58.73 | 1.5721 | 1.2 | (1,0,-1,6) |
| 59.01 | 1.5652 | 8.4 | (4,-2,-2,0) |
| 59.01 | 1.5652 | 16.9 | (2,2,-4,0) |
| 63.87 | 1.4574 | 1.2 | (3,0,-3,4) |
| 64.82 | 1.4383 | 1.2 | (4,-1,-3,2) |
| 66.56 | 1.4049 | 25.4 | (2,0,-2,6) |
| 69.32 | 1.3555 | 2.7 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.11121
eV/atom
Energy/atom
-2.03409
eV/atom
Energy above Hull
0.1381
eV/atom
Uncorrected Energy
-2.0341
eV/atom
Volume/atom
20.91
ų
c/a Ratio
1.5743
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
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 · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
2.1999
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.324%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1687
smaller = more stable mixing
VEC
2.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.646
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027847
Reference Citation
The crystal structure and related material properties of Mg14GaFe were obtained from the Materials Project database (MP-ID: mp-1027847, 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_Mg14GaFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26083044
_cell_length_b 6.26082996
_cell_length_c 9.85619655
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000256
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14GaFe
_chemical_formula_sum 'Mg14 Ga1 Fe1'
_cell_volume 334.58296583
_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 0.16444691 0.83222295 0.12500000 1.0
Mg Mg1 1 0.16876297 0.83438099 0.62500000 1.0
Mg Mg2 1 0.66777705 0.33555309 0.12500000 1.0
Mg Mg3 1 0.66561901 0.33123703 0.62500000 1.0
Mg Mg4 1 0.66777705 0.83222295 0.12500000 1.0
Mg Mg5 1 0.66561901 0.83438099 0.62500000 1.0
Mg Mg6 1 0.32482944 0.17517056 0.36539881 1.0
Mg Mg7 1 0.32482944 0.17517056 0.88460119 1.0
Mg Mg8 1 0.32482944 0.64965988 0.36539881 1.0
Mg Mg9 1 0.32482944 0.64965988 0.88460119 1.0
Mg Mg10 1 0.85034012 0.17517056 0.36539881 1.0
Mg Mg11 1 0.85034012 0.17517056 0.88460119 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37676921 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87323079 1.0
Ga Ga14 1 0.16666700 0.33333300 0.62500000 1.0
Fe Fe15 1 0.16666700 0.33333300 0.12500000 1.0
