TeMoS

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1030461 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

TeMoS

MP-ID

mp-1030461

Elements

Sites

Density

4.5395

g/cm³

Volume

374.00

Å³

Cell a

3.3592

Cell b

3.3592

Cell c

38.2703

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

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
2.31	38.2703	53.2	(0,0,0,1)
4.62	19.1352	100.0	(0,0,0,2)
6.93	12.7568	11.3	(0,0,0,3)
11.56	7.6541	14.1	(0,0,0,5)
13.88	6.3784	2.5	(0,0,0,6)
16.21	5.4672	1.2	(0,0,0,7)
20.89	4.2523	2.2	(0,0,0,9)
30.73	2.9092	6.4	(1,0,-1,0)
30.82	2.9008	3.6	(1,0,-1,1)
31.10	2.8761	2.2	(1,0,-1,2)
32.94	2.7194	1.2	(1,0,-1,5)
33.87	2.6469	1.4	(1,0,-1,6)
36.14	2.4856	16.6	(1,0,-1,8)
38.89	2.3160	5.2	(1,0,-1,10)
40.42	2.2318	2.0	(1,0,-1,11)
43.75	2.0693	7.7	(1,0,-1,13)
45.53	1.9921	2.1	(1,0,-1,14)
50.05	1.8224	1.4	(0,0,0,21)
54.64	1.6796	4.8	(2,-1,-1,0)
54.87	1.6732	1.8	(2,-1,-1,2)
56.06	1.6406	1.4	(2,-1,-1,5)
59.89	1.5444	1.4	(1,0,-1,21)
67.28	1.3917	1.7	(2,0,-2,8)
72.48	1.3041	1.7	(2,0,-2,13)

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Energy Properties

Formation Energy/atom

-0.55925

eV/atom

Energy/atom

-20.40033

eV/atom

Energy above Hull

0.0775

eV/atom

Uncorrected Energy

-6.5351

eV/atom

Volume/atom

31.17

Å³

c/a Ratio

11.3926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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)

aaacgqkw aaaeancf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030461

Reference Citation

The crystal structure and related material properties of TeMoS were obtained from the Materials Project database (MP-ID: mp-1030461, 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_TeMoS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35923985
_cell_length_b   3.35923985
_cell_length_c   38.27030800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoS
_chemical_formula_sum   'Te4 Mo4 S4'
_cell_volume   374.00260630
_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  0.33128000  1.0
  Te  Te1  1  0.66666700  0.33333300  0.66872000  1.0
  Te  Te2  1  0.66666700  0.33333300  0.76766400  1.0
  Te  Te3  1  0.33333300  0.66666700  0.23233600  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.71816500  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.09393000  1.0
  Mo  Mo6  1  0.66666700  0.33333300  0.90607000  1.0
  Mo  Mo7  1  0.66666700  0.33333300  0.28183500  1.0
  S  S8  1  0.33333300  0.66666700  0.94564500  1.0
  S  S9  1  0.66666700  0.33333300  0.05435500  1.0
  S  S10  1  0.66666700  0.33333300  0.13350200  1.0
  S  S11  1  0.33333300  0.66666700  0.86649800  1.0

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