Tl2CdTe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025337 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Tl2CdTe4

MP-ID

mp-1025337

Elements

Sites

Density

6.4063

g/cm³

Volume

267.39

Å³

Cell a

7.9045

Cell b

7.9045

Cell c

7.9045

α Angle

131.99

β Angle

131.99

γ Angle

70.24

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

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
13.70	6.4656	5.7	(1,1,-1)
15.39	5.7581	1.5	(1,0,0)
19.52	4.5473	11.7	(0,0,1)
23.92	3.7195	100.0	(1,1,0)
24.87	3.5805	4.4	(2,1,-1)
31.06	2.8791	15.0	(2,0,0)
31.88	2.8074	8.1	(1,0,1)
34.03	2.6348	10.2	(2,2,-1)
37.48	2.3995	2.4	(3,2,-2)
37.60	2.3923	3.3	(2,1,0)
39.53	2.2798	48.9	(3,1,-1)
39.64	2.2737	24.9	(0,0,2)
41.92	2.1552	3.8	(3,3,-3)
42.13	2.1449	1.9	(1,1,1)
42.76	2.1148	3.9	(2,-1,1)
44.55	2.0336	4.2	(1,-1,2)
46.64	1.9475	14.1	(3,3,-2)
46.83	1.9399	29.3	(2,0,1)
53.21	1.7214	4.3	(3,1,0)
55.78	1.6481	2.5	(2,1,1)
56.97	1.6164	3.4	(4,4,-4)
57.31	1.6077	7.6	(2,-2,2)
59.06	1.5642	5.0	(3,3,-1)
59.47	1.5543	1.3	(4,3,-2)

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Energy Properties

Formation Energy/atom

-0.41580

eV/atom

Energy/atom

-3.02668

eV/atom

Energy above Hull

0.0874

eV/atom

Uncorrected Energy

-2.7855

eV/atom

Volume/atom

38.20

Å³

c/a Ratio

1.0000

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 · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.7388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.724%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2270

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.923

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Te-rich Multi-Component

Matrix Element

Te · 0.571

Related Tasks

Related computation task IDs (5)

aaadcfss aaadpegh aaadtzyd aaaeqarb aaafbevf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025337

Reference Citation

The crystal structure and related material properties of Tl2CdTe4 were obtained from the Materials Project database (MP-ID: mp-1025337, 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_Tl2CdTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90451166
_cell_length_b   7.90451166
_cell_length_c   7.90451166
_cell_angle_alpha   131.99416871
_cell_angle_beta   131.99416871
_cell_angle_gamma   70.23823693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdTe4
_chemical_formula_sum   'Tl2 Cd1 Te4'
_cell_volume   267.38798834
_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  0.75000000  0.50000000  1.0
  Tl  Tl1  1  0.75000000  0.25000000  0.50000000  1.0
  Cd  Cd2  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te3  1  0.38531000  0.83235500  0.00000000  1.0
  Te  Te4  1  0.83235500  0.38531000  0.00000000  1.0
  Te  Te5  1  0.16764500  0.16764500  0.55295500  1.0
  Te  Te6  1  0.61469000  0.61469000  0.44704500  1.0

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