Basic Information
Formula
Mg14GaFe
MP-ID
mp-1027887
Elements
3
Sites
16
Density
2.2946
g/cm³
Volume
337.12
ų
Cell a
6.2221
Å
Cell b
6.2377
Å
Cell c
10.0383
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.08
°
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 |
|---|---|---|---|
| 8.81 | 10.0383 | 39.8 | (0,0,1) |
| 16.46 | 5.3840 | 9.0 | (1,0,0) |
| 17.67 | 5.0191 | 6.7 | (0,0,2) |
| 18.70 | 4.7446 | 12.3 | (1,0,1) |
| 24.24 | 3.6713 | 4.8 | (1,0,2) |
| 28.62 | 3.1188 | 1.9 | (1,-2,0) |
| 30.00 | 2.9784 | 2.7 | (1,-2,1) |
| 31.48 | 2.8420 | 2.3 | (1,0,3) |
| 33.20 | 2.6987 | 25.7 | (2,-2,0) |
| 33.28 | 2.6920 | 13.2 | (2,0,0) |
| 33.84 | 2.6491 | 2.3 | (1,-2,2) |
| 34.41 | 2.6062 | 4.0 | (2,-2,1) |
| 34.49 | 2.6001 | 2.0 | (2,0,1) |
| 35.78 | 2.5096 | 37.1 | (0,0,4) |
| 37.85 | 2.3769 | 100.0 | (2,-2,2) |
| 37.93 | 2.3723 | 48.9 | (2,0,2) |
| 39.50 | 2.2815 | 2.8 | (1,-2,3) |
| 39.62 | 2.2746 | 1.8 | (1,0,4) |
| 43.06 | 2.1007 | 4.7 | (2,-2,3) |
| 43.13 | 2.0975 | 2.3 | (2,0,3) |
| 45.16 | 2.0077 | 2.0 | (0,0,5) |
| 45.41 | 1.9971 | 2.4 | (3,-2,1) |
| 46.44 | 1.9552 | 1.2 | (1,-2,4) |
| 48.20 | 1.8882 | 2.7 | (3,-2,2) |
Energy Properties
Formation Energy/atom
0.12161
eV/atom
Energy/atom
-2.02368
eV/atom
Energy above Hull
0.1485
eV/atom
Uncorrected Energy
-2.0237
eV/atom
Volume/atom
21.07
ų
c/a Ratio
1.6133
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1033
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000310
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-1027887
Reference Citation
The crystal structure and related material properties of Mg14GaFe were obtained from the Materials Project database (MP-ID: mp-1027887, 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 6.22210552
_cell_length_b 6.23768000
_cell_length_c 10.03826465
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.08284119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14GaFe
_chemical_formula_sum 'Mg14 Ga1 Fe1'
_cell_volume 337.12161425
_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 0.16815472 0.33407686 0.62500000 1.0
Mg Mg1 1 0.17016933 0.83508416 0.62500000 1.0
Mg Mg2 1 0.67455091 0.33806056 0.12500000 1.0
Mg Mg3 1 0.66521516 0.33137151 0.62500000 1.0
Mg Mg4 1 0.67455091 0.83648935 0.12500000 1.0
Mg Mg5 1 0.66521516 0.83384265 0.62500000 1.0
Mg Mg6 1 0.32415270 0.16801354 0.35597271 1.0
Mg Mg7 1 0.32415270 0.16801354 0.89402729 1.0
Mg Mg8 1 0.32415270 0.65614017 0.35597271 1.0
Mg Mg9 1 0.32415270 0.65614017 0.89402729 1.0
Mg Mg10 1 0.84404224 0.17202162 0.36465903 1.0
Mg Mg11 1 0.84404224 0.17202162 0.88534097 1.0
Mg Mg12 1 0.83541725 0.66770912 0.37496496 1.0
Mg Mg13 1 0.83541725 0.66770912 0.87503504 1.0
Ga Ga14 1 0.16013059 0.83006480 0.12500000 1.0
Fe Fe15 1 0.16648343 0.33324121 0.12500000 1.0
