Ir(NCl3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078528 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ir(NCl3)2

MP-ID

mp-1078528

Elements

Sites

Density

3.0658

g/cm³

Volume

234.50

Å³

Cell a

6.9218

Cell b

6.9218

Cell c

6.9218

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
15.68	5.6517	100.0	(1,1,1)
18.12	4.8945	68.0	(1,1,0)
25.74	3.4609	22.4	(2,1,1)
30.28	2.9515	46.2	(2,2,1)
31.66	2.8258	1.2	(2,2,2)
36.72	2.4472	37.3	(2,2,0)
40.15	2.2457	16.1	(3,2,2)
41.24	2.1889	31.8	(3,2,1)
45.39	1.9982	9.6	(3,3,2)
48.31	1.8839	23.3	(3,2,0)
52.91	1.7305	23.3	(4,2,2)
55.54	1.6546	22.1	(4,3,2)
56.40	1.6315	15.9	(4,3,3)
59.75	1.5478	5.2	(4,3,1)
62.19	1.4928	6.1	(4,4,3)
66.13	1.4129	7.5	(4,4,4)
68.45	1.3707	12.5	(5,3,3)
69.21	1.3575	7.6	(5,3,2)
72.22	1.3081	5.5	(5,4,3)
74.45	1.2744	10.0	(5,4,4)
78.11	1.2236	3.4	(4,4,0)
80.28	1.1959	1.2	(5,5,3)
81.00	1.1871	9.0	(5,5,4)
83.86	1.1536	2.5	(6,3,3)

Get direct link

Energy Properties

Formation Energy/atom

0.55949

eV/atom

Energy/atom

-3.50787

eV/atom

Energy above Hull

1.0475

eV/atom

Uncorrected Energy

-3.0985

eV/atom

Volume/atom

26.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

2.2740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2963

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.343

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

Interstitial Alloy

Matrix Element

Cl · 0.667

Related Tasks

Related computation task IDs (5)

aaadmyxt aaadsvkf aaaeftvi aaaetzrx aaafivzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078528

Reference Citation

The crystal structure and related material properties of Ir(NCl3)2 were obtained from the Materials Project database (MP-ID: mp-1078528, 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_Ir(NCl3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92183575
_cell_length_b   6.92183575
_cell_length_c   6.92183575
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir(NCl3)2
_chemical_formula_sum   'Ir1 N2 Cl6'
_cell_volume   234.50325309
_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
  Ir  Ir0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.75000000  0.75000000  0.75000000  1.0
  N  N2  1  0.25000000  0.25000000  0.25000000  1.0
  Cl  Cl3  1  0.76529300  0.76529300  0.23470700  1.0
  Cl  Cl4  1  0.23470700  0.76529300  0.23470700  1.0
  Cl  Cl5  1  0.76529300  0.23470700  0.23470700  1.0
  Cl  Cl6  1  0.23470700  0.23470700  0.76529300  1.0
  Cl  Cl7  1  0.76529300  0.23470700  0.76529300  1.0
  Cl  Cl8  1  0.23470700  0.76529300  0.76529300  1.0

Get direct link