TeMoS

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027412 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMoS

MP-ID

mp-1027412

Elements

Sites

Density

4.5276

g/cm³

Volume

374.98

Å³

Cell a

3.3655

Cell b

3.3655

Cell c

38.2269

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 13)

2θ	d (Å)	I	hkl
2.31	38.2269	100.0	(0,0,0,1)
4.62	19.1135	21.7	(0,0,0,2)
6.94	12.7423	4.9	(0,0,0,3)
11.57	7.6454	5.9	(0,0,0,5)
18.57	4.7784	1.3	(0,0,0,8)
30.67	2.9146	3.7	(1,0,-1,0)
36.10	2.4883	7.3	(1,0,-1,8)
38.85	2.3178	1.2	(1,0,-1,10)
40.39	2.2332	1.1	(1,0,-1,11)
43.73	2.0701	3.4	(1,0,-1,13)
54.53	1.6828	2.0	(2,-1,-1,0)
67.15	1.3939	1.1	(2,0,-2,8)
77.20	1.2357	1.1	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.55952

eV/atom

Energy/atom

-20.40060

eV/atom

Energy above Hull

0.0772

eV/atom

Uncorrected Energy

-6.5354

eV/atom

Volume/atom

31.25

Å³

c/a Ratio

11.3584

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

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

4.6215

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2135

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

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.338

Family

Te-rich Multi-Component

Matrix Element

Te · 0.333

Related Tasks

Related computation task IDs (2)

aaacglxd aaaeaupu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027412

Reference Citation

The crystal structure and related material properties of TeMoS were obtained from the Materials Project database (MP-ID: mp-1027412, 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_TeMoS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36553405
_cell_length_b   3.36553405
_cell_length_c   38.22693600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000100
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoS
_chemical_formula_sum   'Te4 Mo4 S4'
_cell_volume   374.97999121
_cell_formula_units_Z   4
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  0.33122700  1.0
  Te  Te1  1  0.33333300  0.66666700  0.70692200  1.0
  Te  Te2  1  0.33333300  0.66666700  0.23236000  1.0
  Te  Te3  1  0.33333300  0.66666700  0.60813900  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.09392400  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.46966200  1.0
  Mo  Mo6  1  0.66666700  0.33333300  0.28182000  1.0
  Mo  Mo7  1  0.66666700  0.33333300  0.65754300  1.0
  S  S8  1  0.66666700  0.33333300  0.05434100  1.0
  S  S9  1  0.66666700  0.33333300  0.43016800  1.0
  S  S10  1  0.66666700  0.33333300  0.13350900  1.0
  S  S11  1  0.66666700  0.33333300  0.50913300  1.0

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