TlZn2Tc

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631475 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TlZn2Tc

MP-ID

mp-631475

Elements

Sites

Density

11.0121

g/cm³

Volume

65.32

Å³

Cell a

4.5206

Cell b

4.5206

Cell c

4.5206

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 11)

2θ	d (Å)	I	hkl
24.11	3.6910	21.2	(1,1,1)
27.91	3.1965	6.2	(1,1,0)
39.88	2.2603	100.0	(2,1,1)
47.15	1.9276	11.2	(2,2,1)
49.38	1.8455	1.9	(2,2,2)
57.68	1.5983	16.7	(2,2,0)
63.42	1.4667	4.9	(3,1,1)
65.27	1.4295	2.6	(3,2,1)
72.42	1.3050	33.5	(3,3,2)
77.60	1.2304	3.8	(3,2,0)
86.02	1.1302	10.7	(4,2,2)

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Energy Properties

Formation Energy/atom

0.59033

eV/atom

Energy/atom

-23.65096

eV/atom

Energy above Hull

0.6801

eV/atom

Uncorrected Energy

-23.6510

eV/atom

Volume/atom

16.33

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

K_VRH

105.795

GPa

G_VRH

16.375

GPa

Young's Modulus E

46.715

GPa

Poisson Ratio ν

0.426

Pugh Ratio K/G

6.461

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-4.898

Lame λ

94.878

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

3d-TM

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

2.1061

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1132

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.507

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.394

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.8980

Homogeneous Poisson ν

0.4260

Debye Temperature

177.0

Sound Velocity

1,385.4

m/s

Homogeneity

0.4260

Related Tasks

Related computation task IDs (5)

aaadoaxg aaadwmtc aaaetidp aaafjbiw aaagjbcn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631475

Reference Citation

The crystal structure and related material properties of TlZn2Tc were obtained from the Materials Project database (MP-ID: mp-631475, 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_TlZn2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52058444
_cell_length_b   4.52058444
_cell_length_c   4.52058444
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2Tc
_chemical_formula_sum   'Tl1 Zn2 Tc1'
_cell_volume   65.32339663
_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
  Zn  Zn1  1  0.75000000  0.75000000  0.75000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc3  1  0.25000000  0.25000000  0.25000000  1.0

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