Te4Mo3WS4
High-Entropy Materials HEAMP-ID: mp-1027436 · Space group: P3m1 (#156)
Basic Information
Formula
Te4Mo3WS4
MP-ID
mp-1027436
Elements
4
Sites
12
Density
4.9170
g/cm³
Volume
374.97
ų
Cell a
3.3621
Å
Cell b
3.3621
Å
Cell c
38.3051
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.31 | 38.3051 | 100.0 | (0,0,0,1) |
| 4.61 | 19.1526 | 31.7 | (0,0,0,2) |
| 6.92 | 12.7684 | 8.4 | (0,0,0,3) |
| 11.55 | 7.6610 | 7.4 | (0,0,0,5) |
| 30.71 | 2.9116 | 2.3 | (1,0,-1,0) |
| 30.71 | 2.9116 | 1.2 | (1,-1,0,0) |
| 32.91 | 2.7217 | 1.2 | (1,0,-1,5) |
| 36.10 | 2.4878 | 8.1 | (1,0,-1,8) |
| 38.85 | 2.3180 | 1.1 | (1,0,-1,10) |
| 43.71 | 2.0711 | 3.8 | (1,0,-1,13) |
| 54.59 | 1.6810 | 1.5 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.50599
eV/atom
Energy/atom
-22.45505
eV/atom
Energy above Hull
0.1101
eV/atom
Uncorrected Energy
-6.6666
eV/atom
Volume/atom
31.25
ų
c/a Ratio
11.3934
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0023
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
3.9900
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.517%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2113
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.758
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-1027436
Reference Citation
The crystal structure and related material properties of Te4Mo3WS4 were obtained from the Materials Project database (MP-ID: mp-1027436, 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_Te4Mo3WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36206328
_cell_length_b 3.36206328
_cell_length_c 38.30512500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998580
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4Mo3WS4
_chemical_formula_sum 'Te4 Mo3 W1 S4'
_cell_volume 374.97243592
_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 0.33115600 1.0
Te Te1 1 0.33333300 0.66666700 0.70715900 1.0
Te Te2 1 0.33333300 0.66666700 0.23243500 1.0
Te Te3 1 0.33333300 0.66666700 0.60789300 1.0
Mo Mo4 1 0.33333300 0.66666700 0.09392200 1.0
Mo Mo5 1 0.33333300 0.66666700 0.46966200 1.0
Mo Mo6 1 0.66666700 0.33333300 0.28179000 1.0
W W7 1 0.66666700 0.33333300 0.65754800 1.0
S S8 1 0.66666700 0.33333300 0.05439800 1.0
S S9 1 0.66666700 0.33333300 0.43018400 1.0
S S10 1 0.66666700 0.33333300 0.13345700 1.0
S S11 1 0.66666700 0.33333300 0.50914400 1.0
