Basic Information
Formula
Mg14CuW
MP-ID
mp-1026878
Elements
3
Sites
16
Density
2.9698
g/cm³
Volume
328.58
ų
Cell a
6.2176
Å
Cell b
6.2176
Å
Cell c
9.8144
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 9.01 | 9.8144 | 21.2 | (0,0,0,1) |
| 16.46 | 5.3846 | 59.3 | (1,0,-1,0) |
| 18.08 | 4.9072 | 14.5 | (0,0,0,2) |
| 18.80 | 4.7208 | 25.0 | (1,0,-1,1) |
| 24.54 | 3.6270 | 38.5 | (1,0,-1,2) |
| 27.26 | 3.2715 | 1.5 | (0,0,0,3) |
| 28.72 | 3.1088 | 14.7 | (2,-1,-1,0) |
| 30.15 | 2.9637 | 8.0 | (2,-1,-1,1) |
| 32.01 | 2.7959 | 6.8 | (1,0,-1,3) |
| 33.28 | 2.6923 | 31.1 | (2,0,-2,0) |
| 34.14 | 2.6262 | 18.3 | (2,-1,-1,2) |
| 34.55 | 2.5964 | 3.7 | (2,0,-2,1) |
| 34.55 | 2.5964 | 1.8 | (0,2,-2,1) |
| 36.63 | 2.4536 | 24.2 | (0,0,0,4) |
| 38.13 | 2.3604 | 100.0 | (2,0,-2,2) |
| 40.01 | 2.2536 | 3.8 | (2,-1,-1,3) |
| 40.40 | 2.2327 | 12.9 | (1,0,-1,4) |
| 43.53 | 2.0789 | 3.2 | (2,0,-2,3) |
| 44.52 | 2.0352 | 1.2 | (3,-2,-1,0) |
| 44.52 | 2.0352 | 6.1 | (3,-1,-2,0) |
| 45.52 | 1.9928 | 3.6 | (3,-1,-2,1) |
| 45.52 | 1.9928 | 1.8 | (1,2,-3,1) |
| 47.19 | 1.9260 | 7.6 | (2,-1,-1,4) |
| 48.42 | 1.8799 | 16.9 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
0.15956
eV/atom
Energy/atom
-7.37700
eV/atom
Energy above Hull
0.1760
eV/atom
Uncorrected Energy
-2.3126
eV/atom
Volume/atom
20.54
ų
c/a Ratio
1.5785
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
1.3888
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.729%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2831
smaller = more stable mixing
VEC
2.813
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.117
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026878
Reference Citation
The crystal structure and related material properties of Mg14CuW were obtained from the Materials Project database (MP-ID: mp-1026878, 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_Mg14CuW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21763889
_cell_length_b 6.21763842
_cell_length_c 9.81440691
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000258
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuW
_chemical_formula_sum 'Mg14 Cu1 W1'
_cell_volume 328.58341433
_cell_formula_units_Z 1
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 0.16567766 0.83283833 0.12500000 1.0
Mg Mg1 1 0.16962542 0.83481221 0.62500000 1.0
Mg Mg2 1 0.66716167 0.33432234 0.12500000 1.0
Mg Mg3 1 0.66518779 0.33037458 0.62500000 1.0
Mg Mg4 1 0.66716167 0.83283833 0.12500000 1.0
Mg Mg5 1 0.66518779 0.83481221 0.62500000 1.0
Mg Mg6 1 0.32460180 0.17539820 0.37640749 1.0
Mg Mg7 1 0.32460180 0.17539820 0.87359251 1.0
Mg Mg8 1 0.32460180 0.64920461 0.37640749 1.0
Mg Mg9 1 0.32460180 0.64920461 0.87359251 1.0
Mg Mg10 1 0.85079539 0.17539820 0.37640749 1.0
Mg Mg11 1 0.85079539 0.17539820 0.87359251 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37666406 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87333594 1.0
Cu Cu14 1 0.16666700 0.33333300 0.12500000 1.0
W W15 1 0.16666700 0.33333300 0.62500000 1.0
