Basic Information
Formula
Mg6NiW
MP-ID
mp-1021788
Elements
3
Sites
16
Density
4.3689
g/cm³
Volume
295.22
ų
Cell a
4.7042
Å
Cell b
5.8529
Å
Cell c
10.7223
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 |
|---|---|---|---|
| 16.54 | 5.3611 | 47.4 | (0,0,2) |
| 17.26 | 5.1373 | 100.0 | (0,1,1) |
| 18.86 | 4.7042 | 14.4 | (1,0,0) |
| 25.19 | 3.5360 | 22.5 | (1,0,2) |
| 25.68 | 3.4694 | 30.6 | (1,1,1) |
| 29.28 | 3.0503 | 16.5 | (0,1,3) |
| 30.55 | 2.9264 | 13.1 | (0,2,0) |
| 33.43 | 2.6806 | 4.8 | (0,0,4) |
| 34.93 | 2.5687 | 36.4 | (0,2,2) |
| 35.06 | 2.5594 | 29.1 | (1,1,3) |
| 36.15 | 2.4849 | 5.8 | (1,2,0) |
| 38.27 | 2.3521 | 30.2 | (2,0,0) |
| 38.66 | 2.3290 | 53.5 | (1,0,4) |
| 39.99 | 2.2545 | 63.6 | (1,2,2) |
| 41.94 | 2.1539 | 9.3 | (2,0,2) |
| 42.26 | 2.1386 | 21.3 | (2,1,1) |
| 45.02 | 2.0136 | 2.8 | (0,1,5) |
| 45.91 | 1.9767 | 3.3 | (0,2,4) |
| 47.36 | 1.9194 | 6.7 | (0,3,1) |
| 48.90 | 1.8627 | 8.3 | (2,1,3) |
| 49.22 | 1.8511 | 16.9 | (1,1,5) |
| 49.73 | 1.8333 | 6.8 | (2,2,0) |
| 50.05 | 1.8223 | 14.4 | (1,2,4) |
| 51.11 | 1.7870 | 1.2 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.29337
eV/atom
Energy/atom
-3.27177
eV/atom
Energy above Hull
0.3508
eV/atom
Uncorrected Energy
-3.2718
eV/atom
Volume/atom
18.45
ų
c/a Ratio
2.2793
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0439
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021788
Reference Citation
The crystal structure and related material properties of Mg6NiW were obtained from the Materials Project database (MP-ID: mp-1021788, 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 4.70423100
_cell_length_b 5.85284700
_cell_length_c 10.72225000
_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 295.21725642
_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 0.00000000 0.73857200 0.08487100 1.0
Mg Mg1 1 0.00000000 0.26142800 0.08487100 1.0
Mg Mg2 1 0.00000000 0.00000000 0.32775300 1.0
Mg Mg3 1 0.50000000 0.25630500 0.42176100 1.0
Mg Mg4 1 0.50000000 0.74369500 0.42176100 1.0
Mg Mg5 1 0.50000000 0.00000000 0.16977800 1.0
Mg Mg6 1 0.00000000 0.23857200 0.58487100 1.0
Mg Mg7 1 0.00000000 0.76142800 0.58487100 1.0
Mg Mg8 1 0.00000000 0.50000000 0.82775300 1.0
Mg Mg9 1 0.50000000 0.75630500 0.92176100 1.0
Mg Mg10 1 0.50000000 0.24369500 0.92176100 1.0
Mg Mg11 1 0.50000000 0.50000000 0.66977800 1.0
Ni Ni12 1 0.00000000 0.50000000 0.30234100 1.0
Ni Ni13 1 0.00000000 0.00000000 0.80234100 1.0
W W14 1 0.50000000 0.50000000 0.18686400 1.0
W W15 1 0.50000000 0.00000000 0.68686400 1.0
