TeMo2Se2S

High-Entropy Materials HEA

MP-ID: mp-1027801 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMo2Se2S

MP-ID

mp-1027801

Elements

Sites

Density

4.8408

g/cm³

Volume

349.52

Å³

Cell a

3.3396

Cell b

3.3396

Cell c

36.1864

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 22)

2θ	d (Å)	I	hkl
2.44	36.1864	100.0	(0,0,0,1)
4.88	18.0932	51.2	(0,0,0,2)
7.33	12.0621	7.2	(0,0,0,3)
12.23	7.2373	10.5	(0,0,0,5)
14.69	6.0311	1.7	(0,0,0,6)
30.92	2.8922	4.0	(1,0,-1,0)
30.92	2.8922	2.0	(1,-1,0,0)
31.02	2.8830	1.6	(1,0,-1,1)
31.32	2.8560	1.3	(1,0,-1,2)
33.36	2.6857	1.5	(1,0,-1,5)
34.39	2.6079	1.4	(1,0,-1,6)
36.89	2.4367	14.1	(1,0,-1,8)
39.90	2.2593	2.6	(1,0,-1,10)
45.21	2.0056	6.2	(1,0,-1,13)
47.16	1.9273	2.0	(1,0,-1,14)
53.15	1.7232	1.1	(0,0,0,21)
54.99	1.6698	4.1	(2,-1,-1,0)
56.56	1.6271	1.1	(2,-1,-1,5)
62.77	1.4803	1.1	(1,0,-1,21)
68.07	1.3774	1.5	(2,0,-2,8)
73.85	1.2833	1.4	(2,0,-2,13)
80.01	1.1992	2.0	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.64368

eV/atom

Energy/atom

-19.68007

eV/atom

Energy above Hull

0.0497

eV/atom

Uncorrected Energy

-19.6801

eV/atom

Volume/atom

29.13

Å³

c/a Ratio

10.8354

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 (2)

aaacgmlt aaagjdsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027801

Reference Citation

The crystal structure and related material properties of TeMo2Se2S were obtained from the Materials Project database (MP-ID: mp-1027801, 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_TeMo2Se2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33964401
_cell_length_b   3.33964401
_cell_length_c   36.18636142
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999781
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2Se2S
_chemical_formula_sum   'Te2 Mo4 Se4 S2'
_cell_volume   349.52312030
_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  0.70996296  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60612548  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09439391  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46853571  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.28191670  1.0
  Mo  Mo5  1  0.66666700  0.33333300  0.65809357  1.0
  Se  Se6  1  0.33333300  0.66666700  0.32747550  1.0
  Se  Se7  1  0.66666700  0.33333300  0.04885156  1.0
  Se  Se8  1  0.66666700  0.33333300  0.13995754  1.0
  Se  Se9  1  0.33333300  0.66666700  0.23635286  1.0
  S  S10  1  0.66666700  0.33333300  0.42694004  1.0
  S  S11  1  0.66666700  0.33333300  0.51014215  1.0

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