Te3MoWS

High-Entropy Materials HEA

MP-ID: mp-1029952 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te3MoWS

MP-ID

mp-1029952

Elements

Sites

Density

5.6671

g/cm³

Volume

407.08

Å³

Cell a

3.4601

Cell b

3.4601

Cell c

39.2613

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

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 21)

2θ	d (Å)	I	hkl
2.25	39.2613	100.0	(0,0,0,1)
4.50	19.6307	48.4	(0,0,0,2)
6.75	13.0871	10.1	(0,0,0,3)
11.27	7.8523	10.9	(0,0,0,5)
13.53	6.5436	1.7	(0,0,0,6)
29.82	2.9966	1.5	(1,-1,0,0)
29.82	2.9966	3.0	(1,0,-1,0)
31.97	2.7996	1.8	(1,0,-1,5)
35.09	2.5575	3.9	(1,-1,0,8)
35.09	2.5575	7.7	(1,0,-1,8)
37.77	2.3820	2.5	(1,0,-1,10)
39.26	2.2950	1.1	(1,0,-1,11)
42.50	2.1272	2.1	(1,-1,0,13)
42.50	2.1272	4.3	(1,0,-1,13)
44.23	2.0476	1.2	(1,0,-1,14)
48.70	1.8696	1.2	(0,0,0,21)
52.92	1.7301	2.4	(2,-1,-1,0)
52.92	1.7301	1.2	(1,1,-2,0)
58.16	1.5862	1.1	(1,0,-1,21)
65.09	1.4330	1.3	(2,0,-2,8)
74.76	1.2698	1.3	(2,-1,-1,21)

Get direct link

Energy Properties

Formation Energy/atom

-0.30066

eV/atom

Energy/atom

-27.25491

eV/atom

Energy above Hull

0.1031

eV/atom

Uncorrected Energy

-6.4941

eV/atom

Volume/atom

33.92

Å³

c/a Ratio

11.3468

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 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

6.4599

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1802

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgpve aaadzsad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029952

Reference Citation

The crystal structure and related material properties of Te3MoWS were obtained from the Materials Project database (MP-ID: mp-1029952, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Te3MoWS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46013268
_cell_length_b   3.46013268
_cell_length_c   39.26130700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te3MoWS
_chemical_formula_sum   'Te6 Mo2 W2 S2'
_cell_volume   407.08100008
_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  0.00000000  0.00000000  0.32911300  1.0
  Te  Te1  1  0.00000000  0.00000000  0.70480400  1.0
  Te  Te2  1  0.33333300  0.66666700  0.04688600  1.0
  Te  Te3  1  0.33333300  0.66666700  0.14087900  1.0
  Te  Te4  1  0.00000000  0.00000000  0.23459300  1.0
  Te  Te5  1  0.00000000  0.00000000  0.61020400  1.0
  Mo  Mo6  1  0.00000000  0.00000000  0.09386500  1.0
  Mo  Mo7  1  0.00000000  0.00000000  0.46966400  1.0
  W  W8  1  0.33333300  0.66666700  0.28186900  1.0
  W  W9  1  0.33333300  0.66666700  0.65754700  1.0
  S  S10  1  0.33333300  0.66666700  0.43179700  1.0
  S  S11  1  0.33333300  0.66666700  0.50752600  1.0

Get direct link