TeMoSe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027683 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMoSe

MP-ID

mp-1027683

Elements

Sites

Density

5.0162

g/cm³

Volume

400.56

Å³

Cell a

3.4406

Cell b

3.4406

Cell c

39.0726

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 9)

2θ	d (Å)	I	hkl
2.26	39.0726	100.0	(0,0,0,1)
4.52	19.5363	14.0	(0,0,0,2)
6.79	13.0242	2.0	(0,0,0,3)
11.32	7.8145	5.3	(0,0,0,5)
29.99	2.9796	2.7	(1,0,-1,0)
35.29	2.5436	5.9	(1,0,-1,8)
42.73	2.1160	3.9	(1,0,-1,13)
44.48	2.0369	1.2	(1,0,-1,14)
53.25	1.7203	1.4	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.49977

eV/atom

Energy/atom

-22.43335

eV/atom

Energy above Hull

0.0289

eV/atom

Uncorrected Energy

-6.2736

eV/atom

Volume/atom

33.38

Å³

c/a Ratio

11.3564

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.799%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1995

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

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.370

Family

Te-rich Multi-Component

Matrix Element

Te · 0.333

Related Tasks

Related computation task IDs (2)

aaacgmhh aaaeaxmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027683

Reference Citation

The crystal structure and related material properties of TeMoSe were obtained from the Materials Project database (MP-ID: mp-1027683, 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_TeMoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44056552
_cell_length_b   3.44056552
_cell_length_c   39.07257000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999068
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoSe
_chemical_formula_sum   'Te4 Mo4 Se4'
_cell_volume   400.55514514
_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  0.70503000  1.0
  Te  Te1  1  0.66666700  0.33333300  0.42216600  1.0
  Te  Te2  1  0.66666700  0.33333300  0.51712400  1.0
  Te  Te3  1  0.33333300  0.66666700  0.61006300  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.09392700  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.46962700  1.0
  Mo  Mo6  1  0.66666700  0.33333300  0.28178200  1.0
  Mo  Mo7  1  0.66666700  0.33333300  0.65755900  1.0
  Se  Se8  1  0.33333300  0.66666700  0.32369000  1.0
  Se  Se9  1  0.66666700  0.33333300  0.05205400  1.0
  Se  Se10  1  0.66666700  0.33333300  0.13581200  1.0
  Se  Se11  1  0.33333300  0.66666700  0.23991500  1.0

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