Tl(CuS)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8676 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tl(CuS)2

MP-ID

mp-8676

Elements

Sites

Density

6.8565

g/cm³

Volume

95.81

Å³

Cell a

3.7598

Cell b

3.7598

Cell c

7.2804

α Angle

104.96

β Angle

104.96

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
13.06	6.7776	3.5	(0,0,1)
24.57	3.6230	63.4	(1,0,0)
26.30	3.3888	43.2	(0,0,2)
30.94	2.8901	100.0	(1,0,1)
33.71	2.6586	9.2	(1,-1,0)
36.30	2.4750	48.6	(1,-1,1)
36.30	2.4750	48.6	(1,1,0)
39.90	2.2592	2.2	(0,0,3)
41.05	2.1990	28.1	(1,0,2)
48.42	1.8799	33.4	(2,0,-1)
53.21	1.7216	46.5	(1,-1,3)
53.21	1.7215	6.4	(1,0,3)
54.13	1.6944	9.8	(0,0,4)
55.03	1.6687	7.8	(2,-1,0)
55.03	1.6687	7.8	(2,1,-1)
55.93	1.6439	22.1	(2,0,1)
58.58	1.5759	15.9	(2,-1,1)
58.58	1.5759	15.9	(2,1,0)
64.48	1.4451	2.4	(2,0,2)
65.30	1.4289	5.5	(1,-2,-2)
65.30	1.4289	9.1	(2,-1,2)
66.93	1.3981	2.1	(0,1,4)
66.93	1.3981	6.4	(1,0,-5)
70.89	1.3293	5.2	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.45362

eV/atom

Energy/atom

-4.22255

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5314

eV/atom

Volume/atom

19.16

Å³

c/a Ratio

1.9364

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

28.231

GPa

G_VRH

16.050

GPa

Young's Modulus E

40.479

GPa

Poisson Ratio ν

0.261

Pugh Ratio K/G

1.759

Vickers Hardness Est.

2.239

GPa

Ductility

Brittle

Anisotropy

1.287

Lame λ

17.531

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.2120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.383%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3924

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.553

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2870

Homogeneous Poisson ν

0.2610

Debye Temperature

189.2

Sound Velocity

1,700.8

m/s

Homogeneity

0.2610

Related Tasks

Related computation task IDs (5)

aaadmssf aaaeiley aaaeutet aaafahvs aaafwwwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8676

Reference Citation

The crystal structure and related material properties of Tl(CuS)2 were obtained from the Materials Project database (MP-ID: mp-8676, 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_Tl(CuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75982042
_cell_length_b   3.75982063
_cell_length_c   7.28039540
_cell_angle_alpha   104.96419417
_cell_angle_beta   104.96419528
_cell_angle_gamma   90.00000639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl(CuS)2
_chemical_formula_sum   'Tl1 Cu2 S2'
_cell_volume   95.81002947
_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
  Cu  Cu1  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu2  1  0.75000000  0.25000000  0.50000000  1.0
  S  S3  1  0.64798857  0.64798857  0.29597914  1.0
  S  S4  1  0.35201143  0.35201143  0.70402086  1.0

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