TeMo2SeS2

High-Entropy Materials HEA

MP-ID: mp-1026933 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMo2SeS2

MP-ID

mp-1026933

Elements

Sites

Density

4.3163

g/cm³

Volume

355.91

Å³

Cell a

3.3080

Cell b

3.3080

Cell c

37.5574

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 24)

2θ	d (Å)	I	hkl
2.35	37.5574	100.0	(0,0,0,1)
4.71	18.7787	94.3	(0,0,0,2)
7.06	12.5191	11.5	(0,0,0,3)
11.78	7.5115	18.5	(0,0,0,5)
14.15	6.2596	3.7	(0,0,0,6)
21.29	4.1730	1.4	(0,0,0,9)
31.22	2.8648	7.0	(1,0,-1,0)
31.31	2.8565	1.9	(1,0,-1,1)
31.59	2.8320	2.2	(1,0,-1,2)
33.48	2.6767	1.6	(1,0,-1,5)
34.43	2.6049	2.2	(1,0,-1,6)
36.75	2.4454	11.6	(1,0,-1,8)
36.75	2.4454	5.8	(1,-1,0,8)
39.57	2.2778	3.0	(1,0,-1,10)
39.57	2.2778	1.5	(1,-1,0,10)
41.13	2.1946	1.2	(1,0,-1,11)
44.54	2.0342	8.8	(1,0,-1,13)
46.37	1.9582	1.7	(1,0,-1,14)
51.07	1.7885	1.5	(0,0,0,21)
55.56	1.6540	1.7	(1,1,-2,0)
55.56	1.6540	3.3	(2,-1,-1,0)
55.80	1.6476	1.1	(2,-1,-1,2)
57.01	1.6153	1.2	(2,-1,-1,5)
61.08	1.5171	1.4	(1,0,-1,21)

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Energy Properties

Formation Energy/atom

-0.61662

eV/atom

Energy/atom

-18.60676

eV/atom

Energy above Hull

0.1308

eV/atom

Uncorrected Energy

-6.7187

eV/atom

Volume/atom

29.66

Å³

c/a Ratio

11.3537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Mo · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

5.4339

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2162

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacglew aaadukkd aaaeamgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026933

Reference Citation

The crystal structure and related material properties of TeMo2SeS2 were obtained from the Materials Project database (MP-ID: mp-1026933, 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_TeMo2SeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30794713
_cell_length_b   3.30794713
_cell_length_c   37.55735000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2SeS2
_chemical_formula_sum   'Te2 Mo4 Se2 S4'
_cell_volume   355.91211311
_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  0.33333300  0.66666700  0.70849700  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60659000  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09390700  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46964100  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.28180100  1.0
  Mo  Mo5  1  0.66666700  0.33333300  0.65757300  1.0
  Se  Se6  1  0.66666700  0.33333300  0.04916800  1.0
  Se  Se7  1  0.66666700  0.33333300  0.13867800  1.0
  S  S8  1  0.33333300  0.66666700  0.32248500  1.0
  S  S9  1  0.66666700  0.33333300  0.42903300  1.0
  S  S10  1  0.66666700  0.33333300  0.51024800  1.0
  S  S11  1  0.33333300  0.66666700  0.24112700  1.0

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