Ni(IrCl4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203573 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ni(IrCl4)3

MP-ID

mp-3203573

Elements

Sites

Density

4.8125

g/cm³

Volume

366.02

Å³

Cell a

11.5676

Cell b

11.0388

Cell c

6.1027

α Angle

79.18

β Angle

69.61

γ Angle

30.99

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
8.46	10.4565	11.6	(1,1,0)
15.92	5.5668	63.8	(0,0,1)
16.02	5.5316	100.0	(1,0,0)
16.96	5.2282	24.8	(2,2,0)
17.93	4.9469	2.4	(1,0,1)
19.85	4.4717	31.7	(2,1,1)
19.96	4.4473	1.8	(1,1,-1)
19.96	4.4473	1.8	(2,2,1)
20.05	4.4292	4.1	(2,1,0)
24.78	3.5933	2.6	(3,2,1)
25.17	3.5380	1.1	(0,1,1)
25.56	3.4855	1.1	(3,3,0)
26.31	3.3875	25.8	(2,2,-1)
26.37	3.3795	14.7	(3,2,0)
26.60	3.3513	13.4	(1,0,-1)
30.12	2.9672	17.4	(1,0,2)
30.29	2.9511	9.9	(2,0,1)
30.51	2.9301	1.5	(2,1,-1)
30.97	2.8876	1.9	(1,1,2)
31.19	2.8679	1.9	(1,-1,0)
31.40	2.8493	3.4	(4,3,1)
32.37	2.7658	1.2	(2,0,0)
32.52	2.7537	1.1	(0,1,-2)
32.67	2.7409	1.1	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.66555

eV/atom

Energy/atom

-15.84611

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8461

eV/atom

Volume/atom

22.88

Å³

c/a Ratio

0.5276

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0030

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002740

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

0.7029

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8441

J/mol·K

Ω Parameter

6.7988

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.417%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4515

smaller = more stable mixing

VEC

6.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.645

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6398

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.675

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.750

Related Tasks

Related computation task IDs (1)

aaahahaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203573

Reference Citation

The crystal structure and related material properties of Ni(IrCl4)3 were obtained from the Materials Project database (MP-ID: mp-3203573, 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_Ni(IrCl4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.56764267
_cell_length_b   11.03881305
_cell_length_c   6.10273721
_cell_angle_alpha   79.18189639
_cell_angle_beta   69.60694103
_cell_angle_gamma   30.99141524
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(IrCl4)3
_chemical_formula_sum   'Ni1 Ir3 Cl12'
_cell_volume   366.02202333
_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
  Ni  Ni0  1  0.41676093  0.41676093  0.58323907  1.0
  Ir  Ir1  1  0.83417509  0.83417509  0.66582491  1.0
  Ir  Ir2  1  0.66644255  0.66644255  0.83355745  1.0
  Ir  Ir3  1  0.58271562  0.58271562  0.41728438  1.0
  Cl  Cl4  1  0.72459129  0.27851101  0.27204541  1.0
  Cl  Cl5  1  0.88736141  0.43671774  0.08812435  1.0
  Cl  Cl6  1  0.36138273  0.81322700  0.16180363  1.0
  Cl  Cl7  1  0.43671774  0.88736141  0.58779550  1.0
  Cl  Cl8  1  0.15883069  0.66368451  0.36235254  1.0
  Cl  Cl9  1  0.27851101  0.72459129  0.72485130  1.0
  Cl  Cl10  1  0.52521062  0.97491232  0.97190016  1.0
  Cl  Cl11  1  0.97491232  0.52521062  0.52797690  1.0
  Cl  Cl12  1  0.08033562  0.59513885  0.89117444  1.0
  Cl  Cl13  1  0.81322700  0.36138273  0.66358664  1.0
  Cl  Cl14  1  0.66368451  0.15883069  0.81513325  1.0
  Cl  Cl15  1  0.59513885  0.08033562  0.43335009  1.0

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