TlAg3Te2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8925 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TlAg3Te2

MP-ID

mp-8925

Elements

Sites

Density

8.7149

g/cm³

Volume

149.23

Å³

Cell a

8.5435

Cell b

8.5435

Cell c

4.3794

α Angle

90.00

β Angle

90.00

γ Angle

152.17

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
10.67	8.2928	3.9	(1,-1,0)
21.43	4.1464	1.0	(2,-2,0)
22.29	3.9884	4.6	(1,0,0)
29.67	3.0110	7.7	(2,-2,1)
30.31	2.9488	1.3	(1,0,1)
32.39	2.7643	24.4	(3,-3,0)
34.03	2.6345	100.0	(2,-1,1)
40.57	2.2236	1.2	(3,-2,1)
41.23	2.1897	15.4	(0,0,2)
44.08	2.0545	12.7	(1,1,0)
44.12	2.0526	5.3	(4,-3,0)
47.36	1.9195	1.4	(1,0,2)
48.59	1.8738	1.0	(4,-4,1)
53.38	1.7164	11.6	(3,-3,2)
54.04	1.6971	3.0	(3,-1,1)
55.75	1.6489	10.2	(4,-2,0)
58.83	1.5698	13.1	(5,-4,1)
59.61	1.5511	3.2	(5,-5,1)
61.93	1.4983	9.0	(1,1,2)
61.97	1.4975	3.9	(4,-3,2)
67.80	1.3821	1.4	(6,-6,0)
70.55	1.3349	11.6	(2,-1,3)
71.64	1.3172	9.5	(4,-2,2)
74.60	1.2722	9.9	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.03532

eV/atom

Energy/atom

-2.89981

eV/atom

Energy above Hull

0.2493

eV/atom

Uncorrected Energy

-2.7591

eV/atom

Volume/atom

24.87

Å³

c/a Ratio

0.5126

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

Ag · 0.500

Element Family

4d-TM

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

2.1271

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.102%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1601

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.774

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.437

Family

Ag-rich Multi-Component

Matrix Element

Ag · 0.500

Related Tasks

Related computation task IDs (5)

aaaddhgs aaadnbxu aaadszmo aaaerjzx aaafcplt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8925

Reference Citation

The crystal structure and related material properties of TlAg3Te2 were obtained from the Materials Project database (MP-ID: mp-8925, 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_TlAg3Te2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54351129
_cell_length_b   8.54351129
_cell_length_c   4.37941400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.17091353
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAg3Te2
_chemical_formula_sum   'Tl1 Ag3 Te2'
_cell_volume   149.22885399
_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
  Ag  Ag1  1  0.31750600  0.68249400  0.00000000  1.0
  Ag  Ag2  1  0.68249400  0.31750600  0.00000000  1.0
  Ag  Ag3  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te4  1  0.15165500  0.84834500  0.50000000  1.0
  Te  Te5  1  0.84834500  0.15165500  0.50000000  1.0

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