TlCoAs2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631563 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TlCoAs2

MP-ID

mp-631563

Elements

Sites

Density

9.0077

g/cm³

Volume

76.16

Å³

Cell a

4.7580

Cell b

4.7580

Cell c

4.7580

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 13)

2θ	d (Å)	I	hkl
22.89	3.8849	25.3	(1,1,1)
26.49	3.3644	8.1	(1,1,0)
37.82	2.3790	100.0	(2,1,1)
44.67	2.0288	14.0	(2,2,1)
46.77	1.9424	2.4	(2,2,2)
54.55	1.6822	17.2	(2,2,0)
59.92	1.5437	6.2	(3,2,2)
61.64	1.5046	3.2	(3,2,1)
68.29	1.3735	34.7	(3,3,2)
73.07	1.2950	4.7	(3,3,1)
80.80	1.1895	10.9	(4,2,2)
85.34	1.1374	5.0	(4,3,2)
86.85	1.1215	1.6	(3,3,0)

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Energy Properties

Formation Energy/atom

0.61785

eV/atom

Energy/atom

-23.33930

eV/atom

Energy above Hull

0.8354

eV/atom

Uncorrected Energy

-4.1062

eV/atom

Volume/atom

19.04

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

61.312

GPa

G_VRH

-39.837

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.915

Pugh Ratio K/G

-1.539

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

19.317

Lame λ

87.870

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 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

2.5197

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.327%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2338

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.881

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

19.3170

Homogeneous Poisson ν

0.9150

Homogeneity

0.9150

Related Tasks

Related computation task IDs (5)

aaadczdk aaadnylq aaaduurh aaaetdpm aaafsmvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631563

Reference Citation

The crystal structure and related material properties of TlCoAs2 were obtained from the Materials Project database (MP-ID: mp-631563, 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_TlCoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75798718
_cell_length_b   4.75798718
_cell_length_c   4.75798718
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoAs2
_chemical_formula_sum   'Tl1 Co1 As2'
_cell_volume   76.16488748
_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  0.50000000  0.50000000  0.50000000  1.0
  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0
  As  As2  1  0.75000000  0.75000000  0.75000000  1.0
  As  As3  1  0.25000000  0.25000000  0.25000000  1.0

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