Navigation

HEAS Data Platform · Materials Science Database

TeMoWS3

High-Entropy Materials HEA

MP-ID: mp-1027634 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
TeMoWS3
MP-ID
mp-1027634
Elements
4
Sites
12
Density
4.5436
g/cm³
Volume
368.08
ų
Cell a
3.2737
Å
Cell b
3.2737
Å
Cell c
39.6595
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
2.23 39.6595 100.0 (0,0,0,1)
4.46 19.8297 6.6 (0,0,0,2)
6.69 13.2198 1.6 (0,0,0,3)
11.16 7.9319 6.5 (0,0,0,5)
13.40 6.6099 1.1 (0,0,0,6)
31.56 2.8351 1.3 (1,0,-1,0)
36.51 2.4611 3.3 (1,0,-1,8)
43.58 2.0768 2.2 (1,0,-1,13)
Get direct link

Energy Properties

Formation Energy/atom
-0.66318
eV/atom
Energy/atom
-21.82303
eV/atom
Energy above Hull
0.0970
eV/atom
Uncorrected Energy
-7.1571
eV/atom
Volume/atom
30.67
ų
c/a Ratio
12.1147

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
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
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
1.9959
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.996%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2025
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
7.314
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8962
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaacgmhg aaaeaxqp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1027634
Reference Citation

The crystal structure and related material properties of TeMoWS3 were obtained from the Materials Project database (MP-ID: mp-1027634, 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_TeMoWS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27366161
_cell_length_b   3.27366161
_cell_length_c   39.65945300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoWS3
_chemical_formula_sum   'Te2 Mo2 W2 S6'
_cell_volume   368.08231892
_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
  Te  Te0  1  0.66666700  0.33333300  0.42018000  1.0
  Te  Te1  1  0.66666700  0.33333300  0.51810700  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09348300  1.0
  Mo  Mo3  1  0.66666700  0.33333300  0.28049000  1.0
  W  W4  1  0.33333300  0.66666700  0.46914600  1.0
  W  W5  1  0.66666700  0.33333300  0.65981800  1.0
  S  S6  1  0.33333300  0.66666700  0.31925100  1.0
  S  S7  1  0.33333300  0.66666700  0.69869500  1.0
  S  S8  1  0.66666700  0.33333300  0.05468600  1.0
  S  S9  1  0.66666700  0.33333300  0.13228100  1.0
  S  S10  1  0.33333300  0.66666700  0.24171500  1.0
  S  S11  1  0.33333300  0.66666700  0.62089500  1.0
Get direct link