Mg6FeW
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022195 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6FeW
MP-ID
mp-1022195
Elements
3
Sites
16
Density
4.2551
g/cm³
Volume
300.89
ų
Cell a
4.8484
Å
Cell b
5.8205
Å
Cell c
10.6623
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 |
|---|---|---|---|
| 16.63 | 5.3312 | 74.5 | (0,0,2) |
| 17.36 | 5.1088 | 49.0 | (0,1,1) |
| 18.30 | 4.8484 | 53.5 | (1,0,0) |
| 24.82 | 3.5869 | 46.4 | (1,0,2) |
| 25.33 | 3.5168 | 40.1 | (1,1,1) |
| 29.45 | 3.0333 | 13.8 | (0,1,3) |
| 30.72 | 2.9102 | 15.3 | (0,2,0) |
| 33.62 | 2.6656 | 18.0 | (0,0,4) |
| 34.89 | 2.5715 | 18.6 | (1,1,3) |
| 35.13 | 2.5544 | 44.2 | (0,2,2) |
| 35.99 | 2.4952 | 20.1 | (1,2,0) |
| 37.08 | 2.4242 | 40.6 | (2,0,0) |
| 38.54 | 2.3358 | 64.1 | (1,0,4) |
| 39.89 | 2.2600 | 100.0 | (1,2,2) |
| 40.89 | 2.2068 | 15.8 | (2,0,2) |
| 41.22 | 2.1902 | 11.9 | (2,1,1) |
| 45.29 | 2.0023 | 4.8 | (0,1,5) |
| 46.18 | 1.9657 | 8.5 | (0,2,4) |
| 47.64 | 1.9088 | 3.7 | (0,3,1) |
| 48.04 | 1.8937 | 7.7 | (2,1,3) |
| 48.90 | 1.8627 | 8.5 | (2,2,0) |
| 49.23 | 1.8507 | 7.1 | (1,1,5) |
| 50.07 | 1.8217 | 18.5 | (1,2,4) |
| 50.92 | 1.7935 | 11.0 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.40848
eV/atom
Energy/atom
-3.49289
eV/atom
Energy above Hull
0.4129
eV/atom
Uncorrected Energy
-3.4929
eV/atom
Volume/atom
18.81
ų
c/a Ratio
2.1991
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9381
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.013090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
12.3783
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.061%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3648
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.682
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.589
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-1022195
Reference Citation
The crystal structure and related material properties of Mg6FeW were obtained from the Materials Project database (MP-ID: mp-1022195, 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_Mg6FeW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84844500
_cell_length_b 5.82047100
_cell_length_c 10.66231600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6FeW
_chemical_formula_sum 'Mg12 Fe2 W2'
_cell_volume 300.89304736
_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 0.25048500 0.42231300 1.0
Mg Mg1 1 0.50000000 0.74951500 0.42231300 1.0
Mg Mg2 1 0.00000000 0.74589100 0.08706300 1.0
Mg Mg3 1 0.00000000 0.25410900 0.08706300 1.0
Mg Mg4 1 0.00000000 0.00000000 0.31714400 1.0
Mg Mg5 1 0.00000000 0.50000000 0.32128500 1.0
Mg Mg6 1 0.50000000 0.75048500 0.92231300 1.0
Mg Mg7 1 0.50000000 0.24951500 0.92231300 1.0
Mg Mg8 1 0.00000000 0.24589100 0.58706300 1.0
Mg Mg9 1 0.00000000 0.75410900 0.58706300 1.0
Mg Mg10 1 0.00000000 0.50000000 0.81714400 1.0
Mg Mg11 1 0.00000000 0.00000000 0.82128500 1.0
Fe Fe12 1 0.50000000 0.00000000 0.16900300 1.0
Fe Fe13 1 0.50000000 0.50000000 0.66900300 1.0
W W14 1 0.50000000 0.50000000 0.17381200 1.0
W W15 1 0.50000000 0.00000000 0.67381200 1.0
