TeMo2Se3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027818 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMo2Se3

MP-ID

mp-1027818

Elements

Sites

Density

4.8558

g/cm³

Volume

380.52

Å³

Cell a

3.3826

Cell b

3.3826

Cell c

38.4015

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
2.30	38.4015	100.0	(0,0,0,1)
4.60	19.2008	24.7	(0,0,0,2)
6.91	12.8005	3.4	(0,0,0,3)
11.52	7.6803	8.0	(0,0,0,5)
13.84	6.4003	1.2	(0,0,0,6)
30.52	2.9294	3.6	(1,0,-1,0)
32.72	2.7371	1.0	(1,0,-1,5)
35.91	2.5005	7.8	(1,0,-1,8)
38.66	2.3291	1.2	(1,0,-1,10)
43.51	2.0800	5.2	(1,0,-1,13)
45.29	2.0022	1.7	(1,0,-1,14)
54.24	1.6913	2.7	(2,-1,-1,0)
66.77	1.4009	1.2	(2,0,-2,8)
71.96	1.3122	1.1	(2,0,-2,13)
76.76	1.2416	1.4	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.61776

eV/atom

Energy/atom

-20.70041

eV/atom

Energy above Hull

0.0215

eV/atom

Uncorrected Energy

-6.4392

eV/atom

Volume/atom

31.71

Å³

c/a Ratio

11.3528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2060

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.477

Family

Se-rich Multi-Component

Matrix Element

Se · 0.500

Related Tasks

Related computation task IDs (2)

aaacgmmo aaaeambk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027818

Reference Citation

The crystal structure and related material properties of TeMo2Se3 were obtained from the Materials Project database (MP-ID: mp-1027818, 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_TeMo2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38257399
_cell_length_b   3.38257399
_cell_length_c   38.40151400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2Se3
_chemical_formula_sum   'Te2 Mo4 Se6'
_cell_volume   380.51658400
_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  0.70642700  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60864700  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09391100  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46966500  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.28179700  1.0
  Mo  Mo5  1  0.66666700  0.33333300  0.65755400  1.0
  Se  Se6  1  0.33333300  0.66666700  0.32486500  1.0
  Se  Se7  1  0.66666700  0.33333300  0.05086000  1.0
  Se  Se8  1  0.66666700  0.33333300  0.42659700  1.0
  Se  Se9  1  0.66666700  0.33333300  0.13698600  1.0
  Se  Se10  1  0.66666700  0.33333300  0.51271800  1.0
  Se  Se11  1  0.33333300  0.66666700  0.23872100  1.0

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