Mg6GaW
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017063 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6GaW
MP-ID
mp-1017063
Elements
3
Sites
16
Density
4.2657
g/cm³
Volume
310.95
ų
Cell a
4.9540
Å
Cell b
5.8627
Å
Cell c
10.7064
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 |
|---|---|---|---|
| 16.56 | 5.3532 | 70.7 | (0,0,2) |
| 17.24 | 5.1422 | 36.6 | (0,1,1) |
| 17.91 | 4.9540 | 56.0 | (1,0,0) |
| 24.48 | 3.6359 | 51.1 | (1,0,2) |
| 24.96 | 3.5677 | 26.9 | (1,1,1) |
| 29.30 | 3.0484 | 9.8 | (0,1,3) |
| 30.50 | 2.9314 | 15.8 | (0,2,0) |
| 33.48 | 2.6766 | 19.3 | (0,0,4) |
| 34.55 | 2.5963 | 12.6 | (1,1,3) |
| 34.90 | 2.5711 | 41.6 | (0,2,2) |
| 35.59 | 2.5228 | 20.9 | (1,2,0) |
| 36.27 | 2.4770 | 40.5 | (2,0,0) |
| 38.22 | 2.3549 | 60.1 | (1,0,4) |
| 39.49 | 2.2821 | 100.0 | (1,2,2) |
| 40.11 | 2.2480 | 16.0 | (2,0,2) |
| 40.42 | 2.2316 | 8.9 | (2,1,1) |
| 45.08 | 2.0113 | 2.7 | (0,1,5) |
| 45.91 | 1.9766 | 9.4 | (0,2,4) |
| 47.28 | 1.9225 | 2.4 | (0,3,1) |
| 47.28 | 1.9224 | 5.5 | (2,1,3) |
| 48.09 | 1.8920 | 9.1 | (2,2,0) |
| 48.87 | 1.8636 | 5.7 | (1,1,5) |
| 49.66 | 1.8359 | 18.1 | (1,2,4) |
| 50.18 | 1.8180 | 12.4 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.25551
eV/atom
Energy/atom
-2.96562
eV/atom
Energy above Hull
0.3024
eV/atom
Uncorrected Energy
-2.9656
eV/atom
Volume/atom
19.43
ų
c/a Ratio
2.1612
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0060
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
1.2797
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.489%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3627
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.697
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS
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-1017063
Reference Citation
The crystal structure and related material properties of Mg6GaW were obtained from the Materials Project database (MP-ID: mp-1017063, 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_Mg6GaW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95394800
_cell_length_b 5.86272300
_cell_length_c 10.70636200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6GaW
_chemical_formula_sum 'Mg12 Ga2 W2'
_cell_volume 310.95156176
_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 0.24841800 0.41975300 1.0
Mg Mg1 1 0.50000000 0.75158200 0.41975300 1.0
Mg Mg2 1 0.00000000 0.76003500 0.08517800 1.0
Mg Mg3 1 0.00000000 0.23996500 0.08517800 1.0
Mg Mg4 1 0.00000000 0.00000000 0.32270800 1.0
Mg Mg5 1 0.00000000 0.50000000 0.32832400 1.0
Mg Mg6 1 0.50000000 0.74841800 0.91975300 1.0
Mg Mg7 1 0.50000000 0.25158200 0.91975300 1.0
Mg Mg8 1 0.00000000 0.26003500 0.58517800 1.0
Mg Mg9 1 0.00000000 0.73996500 0.58517800 1.0
Mg Mg10 1 0.00000000 0.50000000 0.82270800 1.0
Mg Mg11 1 0.00000000 0.00000000 0.82832400 1.0
Ga Ga12 1 0.50000000 0.50000000 0.16791400 1.0
Ga Ga13 1 0.50000000 0.00000000 0.66791400 1.0
W W14 1 0.50000000 0.00000000 0.17119000 1.0
W W15 1 0.50000000 0.50000000 0.67119000 1.0
