ZnIrCl6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202611 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

ZnIrCl6

MP-ID

mp-3202611

Elements

Sites

Density

4.1290

g/cm³

Volume

189.16

Å³

Cell a

6.1210

Cell b

6.1210

Cell c

6.1599

α Angle

80.69

β Angle

80.69

γ Angle

119.98

Space Group

Point Group

Crystal System

Monoclinic

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
15.20	5.8287	100.0	(0,0,1)
16.73	5.3005	32.3	(1,-1,0)
17.44	5.0838	57.6	(1,0,0)
19.64	4.5190	20.3	(1,0,1)
19.64	4.5190	20.3	(0,1,1)
22.68	3.9215	26.2	(1,-1,1)
26.33	3.3847	16.2	(1,0,-1)
29.61	3.0168	29.6	(2,-1,0)
29.67	3.0111	15.8	(1,1,1)
30.73	2.9097	9.7	(1,0,2)
33.82	2.6503	2.9	(2,-2,0)
34.25	2.6181	5.8	(2,0,1)
35.14	2.5538	6.7	(1,-1,2)
35.31	2.5419	3.1	(2,0,0)
35.31	2.5419	3.1	(0,2,0)
35.74	2.5120	63.3	(2,-1,-1)
35.95	2.4978	31.2	(1,1,2)
37.27	2.4126	6.8	(2,-2,1)
38.94	2.3129	5.1	(1,1,-1)
39.20	2.2984	10.9	(2,-1,2)
39.78	2.2660	4.8	(1,0,-2)
39.90	2.2595	6.8	(2,0,2)
42.65	2.1199	3.2	(2,0,-1)
42.65	2.1199	3.2	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.80306

eV/atom

Energy/atom

-13.07614

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.0761

eV/atom

Volume/atom

23.64

Å³

c/a Ratio

1.0064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005290

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

5.1154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5522

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.750

Related Tasks

Related computation task IDs (1)

aaahafpj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202611

Reference Citation

The crystal structure and related material properties of ZnIrCl6 were obtained from the Materials Project database (MP-ID: mp-3202611, 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_ZnIrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12102083
_cell_length_b   6.12101992
_cell_length_c   6.15989423
_cell_angle_alpha   80.68962639
_cell_angle_beta   80.68962320
_cell_angle_gamma   119.98345931
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIrCl6
_chemical_formula_sum   'Zn1 Ir1 Cl6'
_cell_volume   189.15692972
_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
  Zn  Zn0  1  0.16660637  0.83339363  0.00000000  1.0
  Ir  Ir1  1  0.83339497  0.16660503  0.00000000  1.0
  Cl  Cl2  1  0.44136034  0.08078199  0.22913989  1.0
  Cl  Cl3  1  0.91921801  0.55863966  0.77086011  1.0
  Cl  Cl4  1  0.21337715  0.22877142  0.77047728  1.0
  Cl  Cl5  1  0.77122858  0.78662285  0.22952272  1.0
  Cl  Cl6  1  0.06466750  0.40985292  0.22814441  1.0
  Cl  Cl7  1  0.59014708  0.93533250  0.77185559  1.0

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