Te4MoW3S4
High-Entropy Materials HEAMP-ID: mp-1029235 · Space group: P3m1 (#156)
Basic Information
Formula
Te4MoW3S4
MP-ID
mp-1029235
Elements
4
Sites
12
Density
5.7036
g/cm³
Volume
374.44
ų
Cell a
3.3565
Å
Cell b
3.3565
Å
Cell c
38.3769
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.30 | 38.3769 | 100.0 | (0,0,0,1) |
| 4.61 | 19.1884 | 12.1 | (0,0,0,2) |
| 6.91 | 12.7923 | 2.1 | (0,0,0,3) |
| 11.53 | 7.6754 | 7.9 | (0,0,0,5) |
| 13.85 | 6.3961 | 1.7 | (0,0,0,6) |
| 18.50 | 4.7971 | 1.2 | (0,0,0,8) |
| 30.76 | 2.9069 | 1.1 | (1,-1,0,0) |
| 30.76 | 2.9069 | 2.1 | (1,0,-1,0) |
| 36.13 | 2.4860 | 7.0 | (1,0,-1,8) |
| 43.70 | 2.0713 | 3.4 | (1,0,-1,13) |
| 45.48 | 1.9943 | 1.1 | (1,0,-1,14) |
| 54.69 | 1.6783 | 1.2 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.45906
eV/atom
Energy/atom
-26.62409
eV/atom
Energy above Hull
0.0887
eV/atom
Uncorrected Energy
-6.9858
eV/atom
Volume/atom
31.20
ų
c/a Ratio
11.4335
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2861
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6923
J/mol·K
Ω Parameter
2.7391
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.517%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2027
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.994
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9277
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029235
Reference Citation
The crystal structure and related material properties of Te4MoW3S4 were obtained from the Materials Project database (MP-ID: mp-1029235, 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_Te4MoW3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35653871
_cell_length_b 3.35653871
_cell_length_c 38.37686300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001405
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4MoW3S4
_chemical_formula_sum 'Te4 Mo1 W3 S4'
_cell_volume 374.44097120
_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
Te Te0 1 0.33333300 0.66666700 0.04461300 1.0
Te Te1 1 0.33333300 0.66666700 0.42007100 1.0
Te Te2 1 0.33333300 0.66666700 0.14321800 1.0
Te Te3 1 0.33333300 0.66666700 0.51925600 1.0
Mo Mo4 1 0.00000000 0.00000000 0.09391200 1.0
W W5 1 0.00000000 0.00000000 0.46965800 1.0
W W6 1 0.33333300 0.66666700 0.28178500 1.0
W W7 1 0.33333300 0.66666700 0.65756100 1.0
S S8 1 0.00000000 0.00000000 0.32138500 1.0
S S9 1 0.00000000 0.00000000 0.69714800 1.0
S S10 1 0.00000000 0.00000000 0.24218800 1.0
S S11 1 0.00000000 0.00000000 0.61795200 1.0
