TiIn6IrCl12

High-Entropy Materials HEA

MP-ID: mp-3296041 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

TiIn6IrCl12

MP-ID

mp-3296041

Elements

Sites

Density

3.8910

g/cm³

Volume

578.02

Å³

Cell a

8.7091

Cell b

8.7091

Cell c

8.7091

α Angle

104.96

β Angle

104.96

γ Angle

104.96

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
11.22	7.8882	100.0	(1,0,0)
12.82	6.9075	85.5	(1,0,-1)
17.06	5.1967	2.5	(1,1,-1)
21.40	4.1527	19.7	(2,0,-1)
22.54	3.9441	39.0	(2,0,0)
25.47	3.4972	6.4	(1,1,1)
25.80	3.4537	2.1	(2,0,-2)
28.21	3.1638	9.3	(2,-1,-2)
28.21	3.1638	4.7	(2,1,-2)
28.61	3.1201	1.9	(2,0,1)
28.61	3.1201	3.8	(2,1,0)
31.09	2.8764	12.8	(3,-1,-1)
31.91	2.8043	62.4	(3,0,-1)
33.75	2.6554	8.1	(3,0,-2)
34.10	2.6294	6.3	(2,-1,2)
34.10	2.6294	3.5	(2,2,-1)
34.52	2.5983	2.3	(2,-2,2)
34.52	2.5983	4.6	(2,2,-2)
35.02	2.5620	6.2	(2,1,1)
36.57	2.4574	1.4	(3,-1,1)
36.57	2.4574	5.9	(3,1,-1)
36.96	2.4320	2.3	(3,1,-2)
37.44	2.4021	2.3	(2,2,0)
38.59	2.3329	7.6	(3,-2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.23809

eV/atom

Energy/atom

-14.96799

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9680

eV/atom

Volume/atom

28.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001730

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

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

10.4792

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.595%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6736

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.358

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnuv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296041

Reference Citation

The crystal structure and related material properties of TiIn6IrCl12 were obtained from the Materials Project database (MP-ID: mp-3296041, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TiIn6IrCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70906368
_cell_length_b   8.70906326
_cell_length_c   8.70906350
_cell_angle_alpha   104.95927884
_cell_angle_beta   104.95927032
_cell_angle_gamma   104.95928328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn6IrCl12
_chemical_formula_sum   'Ti1 In6 Ir1 Cl12'
_cell_volume   578.02221437
_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
  Ti  Ti0  1  0.50000000  0.50000000  0.50000000  1.0
  In  In1  1  0.05362136  0.06422031  0.31994841  1.0
  In  In2  1  0.31994841  0.05362136  0.06422031  1.0
  In  In3  1  0.06422031  0.31994841  0.05362136  1.0
  In  In4  1  0.94637864  0.93577969  0.68005159  1.0
  In  In5  1  0.68005159  0.94637864  0.93577969  1.0
  In  In6  1  0.93577969  0.68005159  0.94637864  1.0
  Ir  Ir7  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl8  1  0.95368710  0.54490602  0.17967612  1.0
  Cl  Cl9  1  0.17967612  0.95368710  0.54490602  1.0
  Cl  Cl10  1  0.54490602  0.17967612  0.95368710  1.0
  Cl  Cl11  1  0.04631290  0.45509398  0.82032388  1.0
  Cl  Cl12  1  0.82032388  0.04631290  0.45509398  1.0
  Cl  Cl13  1  0.45509398  0.82032388  0.04631290  1.0
  Cl  Cl14  1  0.50387775  0.21581018  0.38297536  1.0
  Cl  Cl15  1  0.38297536  0.50387775  0.21581018  1.0
  Cl  Cl16  1  0.21581018  0.38297536  0.50387775  1.0
  Cl  Cl17  1  0.49612225  0.78418982  0.61702464  1.0
  Cl  Cl18  1  0.61702464  0.49612225  0.78418982  1.0
  Cl  Cl19  1  0.78418982  0.61702464  0.49612225  1.0

Get direct link