TlSbTe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-634989 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

TlSbTe2

MP-ID

mp-634989

Elements

Sites

Density

6.2472

g/cm³

Volume

154.52

Å³

Cell a

5.7071

Cell b

5.7071

Cell c

6.8993

α Angle

62.29

β Angle

62.29

γ Angle

53.68

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
15.05	5.8880	29.7	(0,0,1)
17.97	4.9353	50.5	(1,1,1)
20.03	4.4330	37.9	(1,0,0)
20.44	4.3458	44.6	(1,1,0)
21.65	4.1044	17.9	(1,0,1)
26.26	3.3933	2.9	(1,1,2)
28.23	3.1607	54.7	(1,0,-1)
30.36	2.9440	54.3	(0,0,2)
31.57	2.8339	13.0	(2,1,1)
31.70	2.8225	66.3	(1,0,2)
34.74	2.5825	100.0	(2,1,2)
34.82	2.5769	55.8	(1,-1,0)
35.55	2.5255	97.5	(2,1,0)
35.82	2.5066	7.9	(2,2,1)
36.41	2.4677	12.3	(2,2,2)
38.12	2.3607	5.4	(1,-1,1)
39.31	2.2922	13.1	(1,1,3)
39.45	2.2843	14.2	(2,0,1)
40.71	2.2165	15.4	(2,0,0)
41.07	2.1979	1.2	(1,0,-2)
41.56	2.1729	1.1	(2,2,0)
44.13	2.0522	1.5	(2,0,2)
45.28	2.0025	1.2	(1,0,3)
45.33	2.0008	18.9	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.08759

eV/atom

Energy/atom

-3.28436

eV/atom

Energy above Hull

0.3520

eV/atom

Uncorrected Energy

-3.0734

eV/atom

Volume/atom

38.63

Å³

c/a Ratio

1.2089

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.6722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.361%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2017

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.782

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (5)

aaadbipv aaadooek aaadwcvw aaaespgu aaafbnuy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-634989

Reference Citation

The crystal structure and related material properties of TlSbTe2 were obtained from the Materials Project database (MP-ID: mp-634989, 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_TlSbTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70704812
_cell_length_b   5.70704812
_cell_length_c   6.89929188
_cell_angle_alpha   62.28611178
_cell_angle_beta   62.28611178
_cell_angle_gamma   53.68300426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSbTe2
_chemical_formula_sum   'Tl1 Sb1 Te2'
_cell_volume   154.52388893
_cell_formula_units_Z   1
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
  Tl  Tl0  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb1  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te2  1  0.35573700  0.35573700  0.42560700  1.0
  Te  Te3  1  0.64426300  0.64426300  0.57439300  1.0

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