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TlCrTe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-4638 · Space group: P-3m1 (#164)

Basic Information

Formula
TlCrTe2
MP-ID
mp-4638
Elements
3
Sites
4
Density
7.3060
g/cm³
Volume
116.27
ų
Cell a
4.1098
Å
Cell b
4.1098
Å
Cell c
7.9489
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.13 7.9489 2.3 (0,0,0,1)
22.37 3.9744 2.6 (0,0,0,2)
25.02 3.5592 13.0 (1,0,-1,0)
27.46 3.2484 31.5 (0,1,-1,1)
27.46 3.2484 63.1 (1,0,-1,1)
33.81 2.6514 100.0 (1,0,-1,2)
33.83 2.6496 17.4 (0,0,0,3)
42.54 2.1254 2.0 (1,0,-1,3)
44.07 2.0549 28.8 (1,1,-2,0)
44.07 2.0549 14.4 (2,-1,-1,0)
45.65 1.9872 2.7 (0,0,0,4)
49.96 1.8254 1.8 (2,-1,-1,2)
51.34 1.7796 1.9 (2,0,-2,0)
52.71 1.7366 16.0 (2,0,-2,1)
52.76 1.7351 23.5 (1,0,-1,4)
56.67 1.6242 22.5 (2,0,-2,2)
56.69 1.6238 24.4 (2,-1,-1,3)
64.16 1.4516 8.9 (1,0,-1,5)
65.32 1.4285 5.5 (2,-1,-1,4)
71.07 1.3264 13.3 (3,-1,-2,1)
71.11 1.3257 9.5 (2,0,-2,4)
71.17 1.3248 2.8 (0,0,0,6)
74.46 1.2742 19.9 (3,-1,-2,2)
76.77 1.2416 2.6 (1,0,-1,6)
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Energy Properties

Formation Energy/atom
-0.46606
eV/atom
Energy/atom
-5.04384
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.2164
eV/atom
Volume/atom
29.07
ų
c/a Ratio
1.9341

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0431
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.026170
μB/ų

Elastic Properties

KVRH
34.601
GPa
GVRH
20.607
GPa
Young's Modulus E
51.581
GPa
Poisson Ratio ν
0.252
Pugh Ratio K/G
1.679
Vickers Hardness Est.
3.403
GPa
Ductility
Ductile
Anisotropy
0.079
Lame λ
20.863
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
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
1.3334
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.738%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2304
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
6.811
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Te-rich Multi-Component
Matrix Element
Te · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0790
Homogeneous Poisson ν
0.2520
Debye Temperature
227.3
K
Sound Velocity
1,864.9
m/s
Homogeneity
0.2520

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-4638
Reference Citation

The crystal structure and related material properties of TlCrTe2 were obtained from the Materials Project database (MP-ID: mp-4638, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TlCrTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10983290
_cell_length_b   4.10983308
_cell_length_c   7.94888338
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999851
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrTe2
_chemical_formula_sum   'Tl1 Cr1 Te2'
_cell_volume   116.27466903
_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
  Cr  Cr1  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te2  1  0.66666700  0.33333300  0.68330262  1.0
  Te  Te3  1  0.33333300  0.66666700  0.31669838  1.0
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