TlBTe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631520 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TlBTe2

MP-ID

mp-631520

Elements

Sites

Density

7.5248

g/cm³

Volume

103.81

Å³

Cell a

5.2753

Cell b

5.2753

Cell c

5.2753

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 16)

2θ	d (Å)	I	hkl
20.62	4.3072	20.9	(1,1,1)
23.85	3.7302	21.2	(1,1,0)
33.99	2.6376	100.0	(2,1,1)
40.09	2.2494	11.9	(2,2,1)
41.95	2.1536	6.7	(2,2,2)
48.83	1.8651	18.0	(2,2,0)
53.54	1.7115	5.2	(3,2,2)
55.05	1.6682	9.3	(3,2,1)
60.83	1.5228	37.2	(3,3,2)
64.95	1.4358	3.9	(3,3,3)
71.54	1.3188	11.5	(4,2,2)
75.37	1.2610	3.8	(4,3,2)
76.63	1.2434	4.5	(4,3,3)
81.62	1.1796	16.2	(4,3,1)
85.32	1.1377	1.4	(4,1,0)
86.54	1.1247	2.7	(4,4,2)

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Energy Properties

Formation Energy/atom

0.89222

eV/atom

Energy/atom

-2.94215

eV/atom

Energy above Hull

1.1699

eV/atom

Uncorrected Energy

-2.7312

eV/atom

Volume/atom

25.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.250

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

7.9653

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.276%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2007

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.186

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

Interstitial Alloy

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (5)

aaadmhry aaadwauj aaadyhsk aaaeslmv aaafbrmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631520

Reference Citation

The crystal structure and related material properties of TlBTe2 were obtained from the Materials Project database (MP-ID: mp-631520, 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_TlBTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27526973
_cell_length_b   5.27526973
_cell_length_c   5.27526973
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBTe2
_chemical_formula_sum   'Tl1 B1 Te2'
_cell_volume   103.80517717
_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  0.25000000  0.25000000  0.25000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te2  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te3  1  0.75000000  0.75000000  0.75000000  1.0

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