Mg14NbFe
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1027791 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14NbFe
MP-ID
mp-1027791
Elements
3
Sites
16
Density
2.4293
g/cm³
Volume
334.27
ų
Cell a
6.2624
Å
Cell b
6.2624
Å
Cell c
9.8420
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 |
|---|---|---|---|
| 8.99 | 9.8420 | 3.4 | (0,0,0,1) |
| 16.34 | 5.4234 | 41.2 | (1,0,-1,0) |
| 18.03 | 4.9210 | 9.1 | (0,0,0,2) |
| 18.68 | 4.7500 | 5.2 | (1,0,-1,1) |
| 24.42 | 3.6444 | 21.0 | (1,0,-1,2) |
| 28.51 | 3.1312 | 9.0 | (2,-1,-1,0) |
| 29.95 | 2.9838 | 2.4 | (2,-1,-1,1) |
| 31.88 | 2.8071 | 2.6 | (1,0,-1,3) |
| 33.03 | 2.7117 | 41.0 | (2,0,-2,0) |
| 33.93 | 2.6418 | 10.6 | (2,-1,-1,2) |
| 34.30 | 2.6143 | 1.5 | (2,0,-2,1) |
| 36.52 | 2.4605 | 36.5 | (0,0,0,4) |
| 37.88 | 2.3750 | 100.0 | (2,0,-2,2) |
| 37.88 | 2.3750 | 50.0 | (0,2,-2,2) |
| 40.25 | 2.2407 | 8.1 | (1,0,-1,4) |
| 44.18 | 2.0499 | 2.1 | (3,-1,-2,0) |
| 44.18 | 2.0499 | 1.1 | (1,2,-3,0) |
| 46.97 | 1.9347 | 4.4 | (2,-1,-1,4) |
| 48.08 | 1.8923 | 11.6 | (3,-1,-2,2) |
| 50.06 | 1.8222 | 24.1 | (2,0,-2,4) |
| 50.48 | 1.8078 | 1.3 | (3,0,-3,0) |
| 52.65 | 1.7384 | 1.0 | (3,-1,-2,3) |
| 54.04 | 1.6969 | 3.0 | (3,0,-3,2) |
| 58.62 | 1.5749 | 1.8 | (2,1,-3,4) |
Energy Properties
Formation Energy/atom
0.21789
eV/atom
Energy/atom
-2.36948
eV/atom
Energy above Hull
0.2314
eV/atom
Uncorrected Energy
-2.3695
eV/atom
Volume/atom
20.89
ų
c/a Ratio
1.5716
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0167
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
22.1324
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.534%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1400
smaller = more stable mixing
VEC
2.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.190
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.668
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027791
Reference Citation
The crystal structure and related material properties of Mg14NbFe were obtained from the Materials Project database (MP-ID: mp-1027791, 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_Mg14NbFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26239862
_cell_length_b 6.26239813
_cell_length_c 9.84202819
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000258
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NbFe
_chemical_formula_sum 'Mg14 Nb1 Fe1'
_cell_volume 334.26938916
_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 0.16493178 0.83246539 0.12500000 1.0
Mg Mg1 1 0.17412350 0.83706125 0.62500000 1.0
Mg Mg2 1 0.66753461 0.33506822 0.12500000 1.0
Mg Mg3 1 0.66293875 0.32587650 0.62500000 1.0
Mg Mg4 1 0.66753461 0.83246539 0.12500000 1.0
Mg Mg5 1 0.66293875 0.83706125 0.62500000 1.0
Mg Mg6 1 0.32382365 0.17617635 0.36722199 1.0
Mg Mg7 1 0.32382365 0.17617635 0.88277801 1.0
Mg Mg8 1 0.32382365 0.64764830 0.36722199 1.0
Mg Mg9 1 0.32382365 0.64764830 0.88277801 1.0
Mg Mg10 1 0.85235170 0.17617635 0.36722199 1.0
Mg Mg11 1 0.85235170 0.17617635 0.88277801 1.0
Mg Mg12 1 0.83333300 0.66666700 0.38075879 1.0
Mg Mg13 1 0.83333300 0.66666700 0.86924121 1.0
Nb Nb14 1 0.16666700 0.33333300 0.62500000 1.0
Fe Fe15 1 0.16666700 0.33333300 0.12500000 1.0
