CdIrCl6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203325 · Space group: P-31c (#163)

Materials Project API

Basic Information

Formula

CdIrCl6

MP-ID

mp-3203325

Elements

Sites

Density

4.1559

g/cm³

Volume

413.43

Å³

Cell a

6.4261

Cell b

6.4260

Cell c

11.5601

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
15.33	5.7800	100.0	(0,0,0,2)
17.69	5.0148	22.9	(1,0,-1,1)
17.69	5.0147	22.9	(0,1,-1,1)
17.69	5.0143	22.9	(1,-1,0,1)
17.69	5.0143	22.9	(1,0,-1,-1)
17.69	5.0142	22.9	(0,1,-1,-1)
17.69	5.0142	22.9	(1,-1,0,-1)
27.76	3.2132	9.0	(1,1,-2,0)
27.77	3.2131	9.0	(2,-1,-1,0)
27.77	3.2130	9.0	(1,-2,1,0)
28.17	3.1683	4.7	(1,0,-1,3)
28.17	3.1683	4.7	(0,1,-1,3)
28.17	3.1681	4.7	(1,-1,0,3)
28.17	3.1680	4.7	(1,-1,0,-3)
28.17	3.1679	4.7	(0,1,-1,-3)
28.17	3.1679	4.7	(1,0,-1,-3)
30.94	2.8900	1.4	(0,0,0,4)
31.86	2.8086	2.1	(1,1,-2,2)
31.86	2.8084	35.5	(2,-1,-1,2)
31.87	2.8084	35.5	(1,-2,1,-2)
31.87	2.8083	35.5	(1,1,-2,-2)
31.87	2.8082	2.1	(1,-2,1,2)
31.87	2.8082	2.1	(2,-1,-1,-2)
33.11	2.7055	2.5	(2,0,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.79940

eV/atom

Energy/atom

-14.47177

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4718

eV/atom

Volume/atom

25.84

Å³

c/a Ratio

1.7989

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

207.8870

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5413

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.016

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.750

Related Tasks

Related computation task IDs (1)

aaahagqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203325

Reference Citation

The crystal structure and related material properties of CdIrCl6 were obtained from the Materials Project database (MP-ID: mp-3203325, 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_CdIrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42610650
_cell_length_b   6.42602841
_cell_length_c   11.56007043
_cell_angle_alpha   89.99672779
_cell_angle_beta   89.99503706
_cell_angle_gamma   119.99620265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdIrCl6
_chemical_formula_sum   'Cd2 Ir2 Cl12'
_cell_volume   413.42647471
_cell_formula_units_Z   2
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
  Cd  Cd0  1  0.00000487  0.00006238  0.24999020  1.0
  Cd  Cd1  1  0.99999513  0.99993762  0.75000980  1.0
  Ir  Ir2  1  0.33338780  0.66679798  0.24998691  1.0
  Ir  Ir3  1  0.66661220  0.33320202  0.75001309  1.0
  Cl  Cl4  1  0.62987230  0.96238104  0.13323038  1.0
  Cl  Cl5  1  0.03760530  0.66751108  0.13321706  1.0
  Cl  Cl6  1  0.33252115  0.37008119  0.13322386  1.0
  Cl  Cl7  1  0.03761123  0.37007516  0.36675335  1.0
  Cl  Cl8  1  0.37008669  0.33251547  0.63323862  1.0
  Cl  Cl9  1  0.66750676  0.03762785  0.63325469  1.0
  Cl  Cl10  1  0.96238877  0.62992484  0.63324665  1.0
  Cl  Cl11  1  0.66747885  0.62991881  0.86677614  1.0
  Cl  Cl12  1  0.96239470  0.33248892  0.86678294  1.0
  Cl  Cl13  1  0.37012770  0.03761896  0.86676962  1.0
  Cl  Cl14  1  0.62991331  0.66748453  0.36676138  1.0
  Cl  Cl15  1  0.33249324  0.96237215  0.36674531  1.0

Get direct link