TeMo2Se2S

High-Entropy Materials HEA

MP-ID: mp-1026979 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMo2Se2S

MP-ID

mp-1026979

Elements

Sites

Density

4.5954

g/cm³

Volume

368.19

Å³

Cell a

3.3446

Cell b

3.3446

Cell c

38.0050

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 17)

2θ	d (Å)	I	hkl
2.32	38.0050	100.0	(0,0,0,1)
4.65	19.0025	40.4	(0,0,0,2)
6.98	12.6683	5.2	(0,0,0,3)
11.64	7.6010	10.0	(0,0,0,5)
13.98	6.3342	1.7	(0,0,0,6)
30.87	2.8965	2.7	(1,0,-1,0)
30.87	2.8965	1.3	(1,-1,0,0)
33.10	2.7067	1.3	(1,0,-1,5)
36.33	2.4731	6.4	(1,0,-1,8)
36.33	2.4731	3.2	(1,-1,0,8)
39.10	2.3037	1.9	(1,0,-1,10)
44.01	2.0576	3.8	(1,0,-1,13)
44.01	2.0576	1.9	(1,-1,0,13)
45.81	1.9807	1.7	(1,0,-1,14)
54.90	1.6723	1.0	(1,1,-2,0)
54.90	1.6723	2.0	(2,-1,-1,0)
77.76	1.2282	1.0	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.49574

eV/atom

Energy/atom

-19.53213

eV/atom

Energy above Hull

0.1976

eV/atom

Uncorrected Energy

-6.5755

eV/atom

Volume/atom

30.68

Å³

c/a Ratio

11.3629

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

11.0152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2112

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadabnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026979

Reference Citation

The crystal structure and related material properties of TeMo2Se2S were obtained from the Materials Project database (MP-ID: mp-1026979, 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_TeMo2Se2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34464119
_cell_length_b   3.34464119
_cell_length_c   38.00496100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998392
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2Se2S
_chemical_formula_sum   'Te2 Mo4 Se4 S2'
_cell_volume   368.18836494
_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  0.70743600  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60767400  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09391000  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46963400  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.28179200  1.0
  Mo  Mo5  1  0.66666700  0.33333300  0.65758000  1.0
  Se  Se6  1  0.66666700  0.33333300  0.05011000  1.0
  Se  Se7  1  0.66666700  0.33333300  0.42581700  1.0
  Se  Se8  1  0.66666700  0.33333300  0.13774100  1.0
  Se  Se9  1  0.66666700  0.33333300  0.51345900  1.0
  S  S10  1  0.33333300  0.66666700  0.32176200  1.0
  S  S11  1  0.33333300  0.66666700  0.24183400  1.0

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