TlInCl3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-998732 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

TlInCl3

MP-ID

mp-998732

Elements

Sites

Density

4.4485

g/cm³

Volume

158.85

Å³

Cell a

5.4178

Cell b

5.4178

Cell c

5.4119

α Angle

89.96

β Angle

89.96

γ Angle

90.05

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
16.36	5.4178	5.1	(1,0,0)
16.38	5.4119	3.6	(0,0,1)
23.21	3.8328	50.2	(1,-1,0)
23.22	3.8301	99.7	(1,0,1)
23.23	3.8292	49.9	(1,1,0)
23.24	3.8277	100.0	(1,0,-1)
28.54	3.1278	28.7	(1,-1,1)
28.54	3.1272	14.2	(1,1,1)
28.57	3.1246	14.4	(1,1,-1)
33.07	2.7089	95.5	(2,0,0)
33.11	2.7060	46.4	(0,0,2)
37.10	2.4230	1.6	(2,0,1)
37.12	2.4220	1.3	(2,1,0)
37.13	2.4214	2.4	(1,0,2)
37.15	2.4202	1.5	(1,0,-2)
40.79	2.2123	23.8	(2,-1,1)
40.80	2.2119	23.8	(2,-1,-1)
40.80	2.2114	23.7	(2,1,1)
40.82	2.2108	11.6	(1,1,2)
40.82	2.2106	23.7	(1,-1,2)
40.83	2.2100	23.8	(2,1,-1)
40.85	2.2089	12.0	(1,1,-2)
47.44	1.9164	16.8	(2,-2,0)
47.48	1.9150	31.9	(2,0,2)

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Energy Properties

Formation Energy/atom

-1.31408

eV/atom

Energy/atom

-3.44933

eV/atom

Energy above Hull

0.0672

eV/atom

Uncorrected Energy

-3.0809

eV/atom

Volume/atom

31.77

Å³

c/a Ratio

0.9989

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.1959

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.351%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7170

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.489

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.600

Related Tasks

Related computation task IDs (5)

aaadoptl aaadwegh aaadxrmq aaaeovtz aaafbjeh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998732

Reference Citation

The crystal structure and related material properties of TlInCl3 were obtained from the Materials Project database (MP-ID: mp-998732, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TlInCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41782731
_cell_length_b   5.41782731
_cell_length_c   5.41190010
_cell_angle_alpha   89.96436036
_cell_angle_beta   89.96436036
_cell_angle_gamma   90.05411044
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInCl3
_chemical_formula_sum   'Tl1 In1 Cl3'
_cell_volume   158.85457405
_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  0.99414300  0.99414300  0.98998000  1.0
  In  In1  1  0.50241100  0.50241100  0.51314200  1.0
  Cl  Cl2  1  0.00082800  0.50336300  0.52183300  1.0
  Cl  Cl3  1  0.50880200  0.50880200  0.01567500  1.0
  Cl  Cl4  1  0.50336300  0.00082800  0.52183300  1.0

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