GaCu6Te8W
高熵材料 HEAMP-ID: mp-3295618 · Space group: P6_3mc (#186)
Basic Information
Formula
GaCu6Te8W
MP-ID
mp-3295618
Elements
4
Sites
32
Density
6.5557
g/cm³
Volume
838.74
ų
Cell a
8.3656
Å
Cell b
8.3656
Å
Cell c
13.8390
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 12.22 | 7.2448 | 3.5 | (1,0,-1,0) |
| 12.79 | 6.9195 | 9.2 | (0,0,0,2) |
| 13.80 | 6.4185 | 33.7 | (1,-1,0,1) |
| 13.80 | 6.4185 | 16.8 | (1,0,-1,1) |
| 17.73 | 5.0039 | 2.2 | (0,1,-1,2) |
| 17.73 | 5.0039 | 4.4 | (1,0,-1,2) |
| 21.24 | 4.1828 | 3.1 | (2,-1,-1,0) |
| 22.85 | 3.8912 | 5.3 | (1,0,-1,3) |
| 24.58 | 3.6224 | 18.9 | (2,0,-2,0) |
| 24.87 | 3.5796 | 11.6 | (2,-1,-1,2) |
| 25.42 | 3.5043 | 31.4 | (0,2,-2,1) |
| 25.42 | 3.5043 | 62.8 | (2,0,-2,1) |
| 25.75 | 3.4598 | 52.5 | (0,0,0,4) |
| 27.80 | 3.2092 | 52.3 | (2,0,-2,2) |
| 28.59 | 3.1220 | 3.8 | (1,0,-1,4) |
| 31.40 | 2.8490 | 1.7 | (2,-2,0,3) |
| 33.36 | 2.6862 | 7.1 | (2,-3,1,1) |
| 33.36 | 2.6862 | 7.1 | (3,-1,-2,1) |
| 33.62 | 2.6660 | 7.7 | (2,-1,-1,4) |
| 35.25 | 2.5462 | 3.5 | (3,-1,-2,2) |
| 35.89 | 2.5019 | 16.3 | (2,0,-2,4) |
| 38.22 | 2.3547 | 3.0 | (3,-2,-1,3) |
| 39.52 | 2.2801 | 2.3 | (3,-3,0,2) |
| 39.52 | 2.2801 | 1.2 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.17290
eV/atom
Energy/atom
-20.87472
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.8747
eV/atom
Volume/atom
26.21
ų
c/a Ratio
1.6543
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
Te · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
5.6593
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.177%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1363
smaller = more stable mixing
VEC
6.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.746
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295618
Reference Citation
The crystal structure and related material properties of GaCu6Te8W were obtained from the Materials Project database (MP-ID: mp-3295618, 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_GaCu6Te8W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36557361
_cell_length_b 8.36557484
_cell_length_c 13.83899063
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999902
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCu6Te8W
_chemical_formula_sum 'Ga2 Cu12 Te16 W2'
_cell_volume 838.73847337
_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
Ga Ga0 1 0.00000000 0.00000000 0.85395252 1.0
Ga Ga1 1 0.00000000 0.00000000 0.35395252 1.0
Cu Cu2 1 0.83141114 0.66282328 0.10166324 1.0
Cu Cu3 1 0.49776183 0.50223817 0.35726510 1.0
Cu Cu4 1 0.99552267 0.49776183 0.85726510 1.0
Cu Cu5 1 0.83141114 0.16858886 0.10166324 1.0
Cu Cu6 1 0.50223817 0.49776183 0.85726510 1.0
Cu Cu7 1 0.16858886 0.33717672 0.60166324 1.0
Cu Cu8 1 0.49776183 0.99552267 0.35726510 1.0
Cu Cu9 1 0.00447733 0.50223817 0.35726510 1.0
Cu Cu10 1 0.16858886 0.83141114 0.60166324 1.0
Cu Cu11 1 0.50223817 0.00447733 0.85726510 1.0
Cu Cu12 1 0.66282328 0.83141114 0.60166324 1.0
Cu Cu13 1 0.33717672 0.16858886 0.10166324 1.0
Te Te14 1 0.00000000 0.00000000 0.04381384 1.0
Te Te15 1 0.34245013 0.17122607 0.28871512 1.0
Te Te16 1 0.82877393 0.17122607 0.28871512 1.0
Te Te17 1 0.99524212 0.49762156 0.54127261 1.0
Te Te18 1 0.82877393 0.65754987 0.28871512 1.0
Te Te19 1 0.66666700 0.33333300 0.79178340 1.0
Te Te20 1 0.17122607 0.34245013 0.78871512 1.0
Te Te21 1 0.50237844 0.49762156 0.54127261 1.0
Te Te22 1 0.00000000 0.00000000 0.54381384 1.0
Te Te23 1 0.33333300 0.66666700 0.29178340 1.0
Te Te24 1 0.00475788 0.50237844 0.04127261 1.0
Te Te25 1 0.50237844 0.00475788 0.54127261 1.0
Te Te26 1 0.17122607 0.82877393 0.78871512 1.0
Te Te27 1 0.65754987 0.82877393 0.78871512 1.0
Te Te28 1 0.49762156 0.99524212 0.04127261 1.0
Te Te29 1 0.49762156 0.50237844 0.04127261 1.0
W W30 1 0.33333300 0.66666700 0.47970702 1.0
W W31 1 0.66666700 0.33333300 0.97970702 1.0
