Mg6WC
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017062 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6WC
MP-ID
mp-1017062
Elements
3
Sites
16
Density
3.4734
g/cm³
Volume
326.70
ų
Cell a
4.1743
Å
Cell b
6.8458
Å
Cell c
11.4323
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 |
|---|---|---|---|
| 15.08 | 5.8733 | 100.0 | (0,1,1) |
| 15.50 | 5.7162 | 62.6 | (0,0,2) |
| 21.29 | 4.1743 | 26.5 | (1,0,0) |
| 26.03 | 3.4229 | 12.2 | (0,2,0) |
| 26.19 | 3.4025 | 60.8 | (1,1,1) |
| 26.44 | 3.3711 | 23.0 | (1,0,2) |
| 26.77 | 3.3297 | 36.4 | (0,1,3) |
| 30.44 | 2.9366 | 44.1 | (0,2,2) |
| 31.30 | 2.8581 | 14.3 | (0,0,4) |
| 33.87 | 2.6468 | 18.0 | (1,2,0) |
| 34.45 | 2.6030 | 15.7 | (1,1,3) |
| 37.44 | 2.4018 | 70.5 | (1,2,2) |
| 38.16 | 2.3583 | 34.6 | (1,0,4) |
| 40.30 | 2.2378 | 7.4 | (0,3,1) |
| 41.15 | 2.1939 | 14.8 | (0,2,4) |
| 41.65 | 2.1687 | 11.9 | (0,1,5) |
| 43.35 | 2.0872 | 17.6 | (2,0,0) |
| 46.02 | 1.9723 | 13.1 | (1,3,1) |
| 46.16 | 1.9667 | 12.0 | (2,1,1) |
| 46.31 | 1.9606 | 7.7 | (2,0,2) |
| 46.38 | 1.9578 | 11.7 | (0,3,3) |
| 46.78 | 1.9420 | 10.6 | (1,2,4) |
| 47.23 | 1.9245 | 13.7 | (1,1,5) |
| 47.73 | 1.9054 | 3.6 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.54348
eV/atom
Energy/atom
-10.24788
eV/atom
Energy above Hull
0.5819
eV/atom
Uncorrected Energy
-3.4221
eV/atom
Volume/atom
20.42
ų
c/a Ratio
2.7387
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0114
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.125
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
0.5120
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.596%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4981
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.495
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
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-1017062
Reference Citation
The crystal structure and related material properties of Mg6WC were obtained from the Materials Project database (MP-ID: mp-1017062, 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_Mg6WC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17434200
_cell_length_b 6.84577400
_cell_length_c 11.43232200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6WC
_chemical_formula_sum 'Mg12 W2 C2'
_cell_volume 326.69691494
_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 0.28625600 0.08549100 1.0
Mg Mg1 1 0.00000000 0.71374300 0.08549100 1.0
Mg Mg2 1 0.00000000 0.50000000 0.82410000 1.0
Mg Mg3 1 0.50000000 0.24181300 0.89657700 1.0
Mg Mg4 1 0.50000000 0.75818700 0.89657700 1.0
Mg Mg5 1 0.50000000 0.50000000 0.64806500 1.0
Mg Mg6 1 0.00000000 0.78625600 0.58549100 1.0
Mg Mg7 1 0.00000000 0.21374400 0.58549100 1.0
Mg Mg8 1 0.00000000 0.00000000 0.32410000 1.0
Mg Mg9 1 0.50000000 0.74181300 0.39657700 1.0
Mg Mg10 1 0.50000000 0.25818700 0.39657700 1.0
Mg Mg11 1 0.50000000 0.00000000 0.14806500 1.0
W W12 1 0.00000000 0.50000000 0.29622500 1.0
W W13 1 0.00000000 0.00000000 0.79622500 1.0
C C14 1 0.50000000 0.50000000 0.26747300 1.0
C C15 1 0.50000000 0.00000000 0.76747300 1.0
