TeWS

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028604 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

TeWS

MP-ID

mp-1028604

Elements

Sites

Density

6.0811

g/cm³

Volume

375.20

Å³

Cell a

3.3603

Cell b

3.3603

Cell c

38.3683

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
2.30	38.3683	98.3	(0,0,0,1)
4.61	19.1842	100.0	(0,0,0,2)
6.91	12.7894	12.6	(0,0,0,3)
11.53	7.6737	28.0	(0,0,0,5)
13.85	6.3947	6.6	(0,0,0,6)
20.84	4.2631	1.0	(0,0,0,9)
30.72	2.9101	7.8	(1,0,-1,0)
30.81	2.9018	1.9	(1,0,-1,1)
31.08	2.8772	3.3	(1,0,-1,2)
31.53	2.8376	2.9	(1,0,-1,3)
32.92	2.7210	3.9	(1,0,-1,5)
33.84	2.6487	3.4	(1,0,-1,6)
36.10	2.4879	22.8	(1,0,-1,8)
37.51	2.3980	2.0	(0,0,0,16)
38.84	2.3186	5.1	(1,0,-1,10)
40.36	2.2345	2.0	(1,0,-1,11)
43.68	2.0722	10.8	(1,0,-1,13)
45.46	1.9951	3.4	(1,0,-1,14)
49.24	1.8507	1.4	(1,0,-1,16)
49.91	1.8271	1.9	(0,0,0,21)
53.27	1.7196	1.2	(1,0,-1,18)
54.62	1.6802	6.1	(2,-1,-1,0)
54.85	1.6737	1.8	(2,-1,-1,2)
56.03	1.6413	3.1	(2,-1,-1,5)

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Energy Properties

Formation Energy/atom

-0.40419

eV/atom

Energy/atom

-28.67721

eV/atom

Energy above Hull

0.0959

eV/atom

Uncorrected Energy

-7.1123

eV/atom

Volume/atom

31.27

Å³

c/a Ratio

11.4182

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.0576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1962

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.112

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.326

Family

Te-rich Multi-Component

Matrix Element

Te · 0.333

Related Tasks

Related computation task IDs (2)

aaacgnqu aaaeavll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028604

Reference Citation

The crystal structure and related material properties of TeWS were obtained from the Materials Project database (MP-ID: mp-1028604, 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…

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Raw CIF Data

# generated using pymatgen
data_TeWS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36029180
_cell_length_b   3.36029180
_cell_length_c   38.36830300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeWS
_chemical_formula_sum   'Te4 W4 S4'
_cell_volume   375.19515674
_cell_formula_units_Z   4
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  0.33136300  1.0
  Te  Te1  1  0.66666700  0.33333300  0.66863700  1.0
  Te  Te2  1  0.66666700  0.33333300  0.76773700  1.0
  Te  Te3  1  0.33333300  0.66666700  0.23226300  1.0
  W  W4  1  0.33333300  0.66666700  0.71816800  1.0
  W  W5  1  0.33333300  0.66666700  0.09392500  1.0
  W  W6  1  0.66666700  0.33333300  0.90607500  1.0
  W  W7  1  0.66666700  0.33333300  0.28183200  1.0
  S  S8  1  0.33333300  0.66666700  0.94563500  1.0
  S  S9  1  0.66666700  0.33333300  0.05436500  1.0
  S  S10  1  0.66666700  0.33333300  0.13349100  1.0
  S  S11  1  0.33333300  0.66666700  0.86650900  1.0

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