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Te4MoW3S4

High-Entropy Materials HEA

MP-ID: mp-1028932 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
Te4MoW3S4
MP-ID
mp-1028932
Elements
4
Sites
12
Density
5.4751
g/cm³
Volume
390.07
ų
Cell a
3.3575
Å
Cell b
3.3575
Å
Cell c
39.9544
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 8)
2θd (Å)Ihkl
2.21 39.9544 100.0 (0,0,0,1)
4.42 19.9772 4.0 (0,0,0,2)
11.07 7.9909 5.9 (0,0,0,5)
30.75 2.9077 1.5 (1,0,-1,0)
30.83 2.9001 1.2 (1,0,-1,1)
35.73 2.5129 4.1 (1,0,-1,8)
42.81 2.1122 2.6 (1,0,-1,13)
54.67 1.6788 1.2 (2,-1,-1,0)
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Energy Properties

Formation Energy/atom
-0.45964
eV/atom
Energy/atom
-26.62467
eV/atom
Energy above Hull
0.0881
eV/atom
Uncorrected Energy
-6.9864
eV/atom
Volume/atom
32.51
ų
c/a Ratio
11.8999

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

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

Related computation task IDs (2)
aaacgoeb aaaeaxxs

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1028932
Reference Citation

The crystal structure and related material properties of Te4MoW3S4 were obtained from the Materials Project database (MP-ID: mp-1028932, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Te4MoW3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35754229
_cell_length_b   3.35754229
_cell_length_c   39.95439300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000569
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4MoW3S4
_chemical_formula_sum   'Te4 Mo1 W3 S4'
_cell_volume   390.06602687
_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  0.00000000  0.00000000  0.32780100  1.0
  Te  Te1  1  0.33333300  0.66666700  0.42342700  1.0
  Te  Te2  1  0.33333300  0.66666700  0.51852600  1.0
  Te  Te3  1  0.00000000  0.00000000  0.23310500  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.28045500  1.0
  W  W5  1  0.00000000  0.00000000  0.09377000  1.0
  W  W6  1  0.00000000  0.00000000  0.47099900  1.0
  W  W7  1  0.33333300  0.66666700  0.65770800  1.0
  S  S8  1  0.00000000  0.00000000  0.69568000  1.0
  S  S9  1  0.33333300  0.66666700  0.05579700  1.0
  S  S10  1  0.33333300  0.66666700  0.13181400  1.0
  S  S11  1  0.00000000  0.00000000  0.61966700  1.0
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