TlTe3Pt2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9251 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

TlTe3Pt2

MP-ID

mp-9251

Elements

Sites

Density

9.7390

g/cm³

Volume

333.29

Å³

Cell a

7.9765

Cell b

7.9765

Cell c

6.0487

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
12.82	6.9078	2.7	(1,0,-1,0)
14.64	6.0487	50.4	(0,0,0,1)
19.51	4.5507	4.9	(1,0,-1,1)
22.29	3.9882	2.2	(2,-1,-1,0)
25.79	3.4539	2.6	(2,0,-2,0)
26.77	3.3296	4.5	(2,-1,-1,1)
29.79	2.9994	100.0	(2,0,-2,1)
29.79	2.9994	50.0	(0,2,-2,1)
32.31	2.7705	7.8	(1,0,-1,2)
37.52	2.3971	2.9	(3,-1,-2,1)
39.61	2.2754	74.0	(2,0,-2,2)
41.98	2.1520	1.5	(3,0,-3,1)
44.96	2.0162	3.1	(0,0,0,3)
45.49	1.9941	56.9	(4,-2,-2,0)
45.92	1.9763	5.5	(3,-1,-2,2)
46.95	1.9355	1.6	(1,0,-1,3)
48.04	1.8939	15.2	(4,-2,-2,1)
50.74	1.7994	5.3	(2,-1,-1,3)
52.56	1.7413	22.7	(2,0,-2,3)
55.32	1.6606	26.6	(4,0,-4,1)
56.89	1.6185	3.2	(4,-1,-3,2)
57.78	1.5958	2.0	(3,-1,-2,3)
61.09	1.5169	3.1	(3,0,-3,3)
61.30	1.5122	4.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.42996

eV/atom

Energy/atom

-4.42057

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2385

eV/atom

Volume/atom

27.77

Å³

c/a Ratio

0.7583

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

23.076

GPa

G_VRH

15.407

GPa

Young's Modulus E

37.807

GPa

Poisson Ratio ν

0.227

Pugh Ratio K/G

1.498

Vickers Hardness Est.

3.174

GPa

Ductility

Ductile

Anisotropy

4.174

Lame λ

12.805

GPa

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

6.0325

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.837%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2209

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.586

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.1740

Homogeneous Poisson ν

0.2270

Debye Temperature

161.5

Sound Velocity

1,392.7

m/s

Homogeneity

0.2270

Related Tasks

Related computation task IDs (5)

aaadnikd aaadrggc aaaeklau aaaeueet aaafxfxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9251

Reference Citation

The crystal structure and related material properties of TlTe3Pt2 were obtained from the Materials Project database (MP-ID: mp-9251, 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_TlTe3Pt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97648897
_cell_length_b   7.97648867
_cell_length_c   6.04870099
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTe3Pt2
_chemical_formula_sum   'Tl2 Te6 Pt4'
_cell_volume   333.28538049
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.69180333  1.0
  Tl  Tl1  1  0.33333300  0.66666700  0.30819667  1.0
  Te  Te2  1  0.83044577  0.16955423  0.22204716  1.0
  Te  Te3  1  0.83044577  0.66089154  0.22204716  1.0
  Te  Te4  1  0.33910846  0.16955423  0.22204716  1.0
  Te  Te5  1  0.66089154  0.83044577  0.77795284  1.0
  Te  Te6  1  0.16955423  0.83044577  0.77795284  1.0
  Te  Te7  1  0.16955423  0.33910846  0.77795284  1.0
  Pt  Pt8  1  -0.00000000  -0.00000000  0.00000000  1.0
  Pt  Pt9  1  -0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt10  1  0.50000000  -0.00000000  0.00000000  1.0
  Pt  Pt11  1  0.50000000  0.50000000  0.00000000  1.0

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