Basic Information
Formula
Mg14FeW
MP-ID
mp-1027792
Elements
3
Sites
16
Density
2.9689
g/cm³
Volume
324.37
ų
Cell a
6.1943
Å
Cell b
6.1943
Å
Cell c
9.7618
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 |
|---|---|---|---|
| 9.06 | 9.7618 | 35.6 | (0,0,0,1) |
| 16.53 | 5.3644 | 58.4 | (1,0,-1,0) |
| 16.53 | 5.3644 | 29.2 | (0,1,-1,0) |
| 18.18 | 4.8809 | 20.6 | (0,0,0,2) |
| 18.88 | 4.7013 | 29.9 | (1,0,-1,1) |
| 18.88 | 4.7013 | 14.9 | (0,1,-1,1) |
| 24.66 | 3.6102 | 52.7 | (1,0,-1,2) |
| 27.41 | 3.2539 | 3.4 | (0,0,0,3) |
| 28.83 | 3.0972 | 21.0 | (2,-1,-1,0) |
| 30.28 | 2.9521 | 15.3 | (2,-1,-1,1) |
| 32.17 | 2.7821 | 13.5 | (1,0,-1,3) |
| 33.41 | 2.6822 | 30.8 | (2,0,-2,0) |
| 33.41 | 2.6822 | 15.4 | (0,2,-2,0) |
| 34.29 | 2.6151 | 25.5 | (2,-1,-1,2) |
| 34.68 | 2.5864 | 10.6 | (2,0,-2,1) |
| 36.83 | 2.4405 | 36.3 | (0,0,0,4) |
| 38.29 | 2.3507 | 100.0 | (2,0,-2,2) |
| 38.29 | 2.3507 | 50.0 | (0,2,-2,2) |
| 40.20 | 2.2434 | 6.6 | (2,-1,-1,3) |
| 40.61 | 2.2214 | 18.6 | (1,0,-1,4) |
| 43.74 | 2.0697 | 3.7 | (2,0,-2,3) |
| 43.74 | 2.0697 | 1.8 | (0,2,-2,3) |
| 44.69 | 2.0276 | 3.2 | (3,-1,-2,0) |
| 44.69 | 2.0276 | 6.4 | (2,1,-3,0) |
Energy Properties
Formation Energy/atom
0.28132
eV/atom
Energy/atom
-2.48460
eV/atom
Energy above Hull
0.2835
eV/atom
Uncorrected Energy
-2.4846
eV/atom
Volume/atom
20.27
ų
c/a Ratio
1.5759
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0119
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000040
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
11.1527
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.992%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2760
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.398
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-1027792
Reference Citation
The crystal structure and related material properties of Mg14FeW were obtained from the Materials Project database (MP-ID: mp-1027792, 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_Mg14FeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19430567
_cell_length_b 6.19430519
_cell_length_c 9.76178634
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14FeW
_chemical_formula_sum 'Mg14 Fe1 W1'
_cell_volume 324.37333831
_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 0.16707685 0.83353792 0.12500000 1.0
Mg Mg1 1 0.17081206 0.83540553 0.62500000 1.0
Mg Mg2 1 0.66646208 0.33292315 0.12500000 1.0
Mg Mg3 1 0.66459447 0.32918794 0.62500000 1.0
Mg Mg4 1 0.66646208 0.83353792 0.12500000 1.0
Mg Mg5 1 0.66459447 0.83540553 0.62500000 1.0
Mg Mg6 1 0.32245071 0.17754929 0.37241591 1.0
Mg Mg7 1 0.32245071 0.17754929 0.87758409 1.0
Mg Mg8 1 0.32245071 0.64490242 0.37241591 1.0
Mg Mg9 1 0.32245071 0.64490242 0.87758409 1.0
Mg Mg10 1 0.85509758 0.17754929 0.37241591 1.0
Mg Mg11 1 0.85509758 0.17754929 0.87758409 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37788243 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87211757 1.0
Fe Fe14 1 0.16666700 0.33333300 0.12500000 1.0
W W15 1 0.16666700 0.33333300 0.62500000 1.0
