Te2Mo2SeS

High-Entropy Materials HEA

MP-ID: mp-1030775 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo2SeS

MP-ID

mp-1030775

Elements

Sites

Density

4.7903

g/cm³

Volume

386.93

Å³

Cell a

3.4003

Cell b

3.4003

Cell c

38.6439

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 15)

2θ	d (Å)	I	hkl
2.29	38.6439	100.0	(0,0,0,1)
4.57	19.3220	33.0	(0,0,0,2)
6.86	12.8813	5.6	(0,0,0,3)
11.45	7.7288	7.6	(0,0,0,5)
30.35	2.9447	1.5	(1,-1,0,0)
30.35	2.9447	2.9	(1,0,-1,0)
30.44	2.9362	1.1	(1,0,-1,1)
35.71	2.5144	3.1	(1,-1,0,8)
35.71	2.5144	6.2	(1,0,-1,8)
38.43	2.3422	1.7	(1,0,-1,10)
43.25	2.0920	5.0	(1,0,-1,13)
45.02	2.0139	1.4	(1,0,-1,14)
53.93	1.7001	1.9	(2,-1,-1,0)
59.21	1.5605	1.1	(1,0,-1,21)
76.25	1.2488	1.5	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.44801

eV/atom

Energy/atom

-21.33534

eV/atom

Energy above Hull

0.1347

eV/atom

Uncorrected Energy

-6.4015

eV/atom

Volume/atom

32.24

Å³

c/a Ratio

11.3650

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0184

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

11.3343

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2067

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)

aaacgqzf aaaeaxba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030775

Reference Citation

The crystal structure and related material properties of Te2Mo2SeS were obtained from the Materials Project database (MP-ID: mp-1030775, 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_Te2Mo2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40026040
_cell_length_b   3.40026040
_cell_length_c   38.64391700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo2SeS
_chemical_formula_sum   'Te4 Mo4 Se2 S2'
_cell_volume   386.93328755
_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  0.33033000  1.0
  Te  Te1  1  0.00000000  0.00000000  0.70599700  1.0
  Te  Te2  1  0.00000000  0.00000000  0.23330200  1.0
  Te  Te3  1  0.00000000  0.00000000  0.60903000  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.09389400  1.0
  Mo  Mo5  1  0.00000000  0.00000000  0.46967400  1.0
  Mo  Mo6  1  0.33333300  0.66666700  0.28182700  1.0
  Mo  Mo7  1  0.33333300  0.66666700  0.65754600  1.0
  Se  Se8  1  0.33333300  0.66666700  0.05120200  1.0
  Se  Se9  1  0.33333300  0.66666700  0.13660900  1.0
  S  S10  1  0.33333300  0.66666700  0.43084200  1.0
  S  S11  1  0.33333300  0.66666700  0.50849600  1.0

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