Basic Information
Formula
Te2W3S4
MP-ID
mp-1025586
Elements
3
Sites
9
Density
5.3829
g/cm³
Volume
288.42
ų
Cell a
3.3007
Å
Cell b
3.3007
Å
Cell c
30.5699
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.89 | 30.5699 | 100.0 | (0,0,0,1) |
| 5.78 | 15.2850 | 21.3 | (0,0,0,2) |
| 11.58 | 7.6425 | 12.7 | (0,0,0,4) |
| 14.49 | 6.1140 | 3.0 | (0,0,0,5) |
| 31.29 | 2.8585 | 2.8 | (1,0,-1,0) |
| 31.43 | 2.8461 | 1.5 | (1,0,-1,1) |
| 31.85 | 2.8098 | 1.9 | (1,0,-1,2) |
| 33.47 | 2.6773 | 1.3 | (1,0,-1,4) |
| 36.03 | 2.4929 | 5.4 | (1,0,-1,6) |
| 37.61 | 2.3917 | 5.7 | (1,0,-1,7) |
| 41.28 | 2.1871 | 1.1 | (1,0,-1,9) |
| 43.34 | 2.0879 | 1.9 | (1,0,-1,10) |
| 45.52 | 1.9926 | 1.2 | (1,-1,0,11) |
| 45.52 | 1.9926 | 2.4 | (1,0,-1,11) |
| 55.70 | 1.6503 | 1.4 | (2,-1,-1,0) |
| 57.10 | 1.6132 | 1.4 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.54574
eV/atom
Energy/atom
-26.88730
eV/atom
Energy above Hull
0.0822
eV/atom
Uncorrected Energy
-7.3552
eV/atom
Volume/atom
32.05
ų
c/a Ratio
9.2617
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
1.4556
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.682%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1869
smaller = more stable mixing
VEC
5.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
9.482
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025586
Reference Citation
The crystal structure and related material properties of Te2W3S4 were obtained from the Materials Project database (MP-ID: mp-1025586, 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_Te2W3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30068247
_cell_length_b 3.30068247
_cell_length_c 30.56994300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000934
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2W3S4
_chemical_formula_sum 'Te2 W3 S4'
_cell_volume 288.42487429
_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 0.51529300 1.0
Te Te1 1 0.33333300 0.66666700 0.64137300 1.0
W W2 1 0.00000000 0.00000000 0.11565200 1.0
W W3 1 0.00000000 0.00000000 0.57836200 1.0
W W4 1 0.33333300 0.66666700 0.34693900 1.0
S S5 1 0.00000000 0.00000000 0.39718000 1.0
S S6 1 0.33333300 0.66666700 0.06540500 1.0
S S7 1 0.33333300 0.66666700 0.16590600 1.0
S S8 1 0.00000000 0.00000000 0.29673100 1.0
