TlCuIr

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631371 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TlCuIr

MP-ID

mp-631371

Elements

Sites

Density

12.8620

g/cm³

Volume

59.41

Å³

Cell a

4.3798

Cell b

4.3798

Cell c

4.3798

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
24.90	3.5761	62.0	(1,1,1)
28.83	3.0970	4.0	(1,1,0)
41.22	2.1899	100.0	(2,1,1)
48.76	1.8675	31.6	(2,2,1)
51.08	1.7880	1.1	(2,2,2)
59.72	1.5485	16.8	(2,2,0)
65.71	1.4210	13.3	(3,2,2)
67.64	1.3850	1.3	(3,2,1)
75.14	1.2643	34.2	(3,3,2)
80.59	1.1920	10.2	(3,3,3)
89.51	1.0949	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

0.52680

eV/atom

Energy/atom

-38.26835

eV/atom

Energy above Hull

0.5268

eV/atom

Uncorrected Energy

-4.5733

eV/atom

Volume/atom

19.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

106.279

GPa

G_VRH

14.125

GPa

Young's Modulus E

40.577

GPa

Poisson Ratio ν

0.436

Pugh Ratio K/G

7.524

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.137

Lame λ

96.862

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

4.4408

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.587%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2368

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.205

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Tl-rich Multi-Component

Matrix Element

Tl · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1370

Homogeneous Poisson ν

0.4360

Debye Temperature

131.2

Sound Velocity

1,192.1

m/s

Homogeneity

0.4360

Related Tasks

Related computation task IDs (5)

aaaddsuj aaadotwt aaadtrja aaaetqxk aaafxbyy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631371

Reference Citation

The crystal structure and related material properties of TlCuIr were obtained from the Materials Project database (MP-ID: mp-631371, 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_TlCuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37976142
_cell_length_b   4.37976142
_cell_length_c   4.37976142
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuIr
_chemical_formula_sum   'Tl1 Cu1 Ir1'
_cell_volume   59.40682789
_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  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir2  1  0.75000000  0.75000000  0.75000000  1.0

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