Mg6NiW
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021757 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6NiW
MP-ID
mp-1021757
Elements
3
Sites
16
Density
4.3959
g/cm³
Volume
293.40
ų
Cell a
4.7800
Å
Cell b
5.7521
Å
Cell c
10.6711
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 |
|---|---|---|---|
| 16.62 | 5.3356 | 80.9 | (0,0,2) |
| 17.52 | 5.0634 | 45.0 | (0,1,1) |
| 18.56 | 4.7800 | 56.6 | (1,0,0) |
| 25.01 | 3.5602 | 50.1 | (1,0,2) |
| 25.63 | 3.4758 | 36.7 | (1,1,1) |
| 29.53 | 3.0253 | 12.6 | (0,1,3) |
| 31.10 | 2.8761 | 16.3 | (0,2,0) |
| 33.59 | 2.6678 | 17.4 | (0,0,4) |
| 35.10 | 2.5563 | 18.2 | (1,1,3) |
| 35.46 | 2.5317 | 48.8 | (0,2,2) |
| 36.46 | 2.4644 | 21.4 | (1,2,0) |
| 37.64 | 2.3900 | 41.5 | (2,0,0) |
| 38.65 | 2.3295 | 69.9 | (1,0,4) |
| 40.31 | 2.2373 | 100.0 | (1,2,2) |
| 41.40 | 2.1812 | 16.7 | (2,0,2) |
| 41.79 | 2.1613 | 10.6 | (2,1,1) |
| 45.32 | 2.0009 | 5.0 | (0,1,5) |
| 46.43 | 1.9559 | 9.4 | (0,2,4) |
| 48.22 | 1.8872 | 3.2 | (0,3,1) |
| 48.54 | 1.8754 | 6.8 | (2,1,3) |
| 49.38 | 1.8457 | 6.7 | (1,1,5) |
| 49.59 | 1.8382 | 9.0 | (2,2,0) |
| 50.41 | 1.8102 | 19.2 | (1,2,4) |
| 51.33 | 1.7801 | 10.5 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.32918
eV/atom
Energy/atom
-3.23595
eV/atom
Energy above Hull
0.3866
eV/atom
Uncorrected Energy
-3.2360
eV/atom
Volume/atom
18.34
ų
c/a Ratio
2.2325
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.8230
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.437%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3745
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.182
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
0.629
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-1021757
Reference Citation
The crystal structure and related material properties of Mg6NiW were obtained from the Materials Project database (MP-ID: mp-1021757, 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_Mg6NiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78000200
_cell_length_b 5.75214200
_cell_length_c 10.67111500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6NiW
_chemical_formula_sum 'Mg12 Ni2 W2'
_cell_volume 293.40497752
_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 0.75099100 0.92667500 1.0
Mg Mg1 1 0.50000000 0.24900900 0.92667500 1.0
Mg Mg2 1 0.00000000 0.24419600 0.58376000 1.0
Mg Mg3 1 0.00000000 0.75580400 0.58376000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.81175300 1.0
Mg Mg5 1 0.00000000 0.00000000 0.82179200 1.0
Mg Mg6 1 0.50000000 0.25099100 0.42667500 1.0
Mg Mg7 1 0.50000000 0.74900900 0.42667500 1.0
Mg Mg8 1 0.00000000 0.74419600 0.08376000 1.0
Mg Mg9 1 0.00000000 0.25580400 0.08376000 1.0
Mg Mg10 1 0.00000000 0.00000000 0.31175300 1.0
Mg Mg11 1 0.00000000 0.50000000 0.32179200 1.0
Ni Ni12 1 0.50000000 0.50000000 0.66767800 1.0
Ni Ni13 1 0.50000000 0.00000000 0.16767800 1.0
W W14 1 0.50000000 0.00000000 0.67790400 1.0
W W15 1 0.50000000 0.50000000 0.17790400 1.0
