IrPbCl6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201665 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

IrPbCl6

MP-ID

mp-3201665

Elements

Sites

Density

4.6062

g/cm³

Volume

220.68

Å³

Cell a

6.8006

Cell b

6.8006

Cell c

6.8006

α Angle

59.66

β Angle

59.66

γ Angle

59.66

Space Group

Point Group

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
15.92	5.5669	83.7	(1,1,1)
16.03	5.5288	85.3	(1,0,0)
18.50	4.7963	33.4	(1,1,0)
26.21	3.4002	20.9	(2,1,1)
26.21	3.4002	10.5	(1,2,1)
26.35	3.3828	29.0	(1,0,-1)
26.35	3.3828	14.5	(1,-1,0)
30.81	2.9018	2.2	(2,2,1)
30.93	2.8909	5.8	(1,0,2)
30.93	2.8909	100.0	(2,1,0)
30.93	2.8909	5.8	(0,2,1)
30.99	2.8855	14.8	(1,1,-1)
32.16	2.7835	3.5	(2,2,2)
32.39	2.7644	2.4	(0,0,2)
32.39	2.7644	4.8	(2,0,0)
37.50	2.3981	8.2	(2,0,2)
37.50	2.3981	16.4	(2,2,0)
40.84	2.2097	14.7	(3,2,2)
41.12	2.1953	5.0	(1,0,-2)
41.12	2.1953	9.9	(2,0,-1)
42.04	2.1494	18.9	(2,1,3)
42.04	2.1494	37.9	(3,2,1)
42.22	2.1406	4.8	(2,1,-1)
42.22	2.1406	2.4	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.81436

eV/atom

Energy/atom

-19.00925

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0093

eV/atom

Volume/atom

27.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004530

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

2.7925

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3889

smaller = more stable mixing

VEC

5.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.196

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)

aaahaeez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201665

Reference Citation

The crystal structure and related material properties of IrPbCl6 were obtained from the Materials Project database (MP-ID: mp-3201665, 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_IrPbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80062362
_cell_length_b   6.80062308
_cell_length_c   6.80062505
_cell_angle_alpha   59.65952214
_cell_angle_beta   59.65951055
_cell_angle_gamma   59.65951062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPbCl6
_chemical_formula_sum   'Ir1 Pb1 Cl6'
_cell_volume   220.67772826
_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  0.66410553  0.66410553  0.66410553  1.0
  Pb  Pb1  1  0.35175899  0.35175899  0.35175899  1.0
  Cl  Cl2  1  0.99799196  0.44259430  0.79331441  1.0
  Cl  Cl3  1  0.32451296  0.88596269  0.53975816  1.0
  Cl  Cl4  1  0.44259430  0.79331441  0.99799196  1.0
  Cl  Cl5  1  0.53975816  0.32451296  0.88596269  1.0
  Cl  Cl6  1  0.79331441  0.99799196  0.44259430  1.0
  Cl  Cl7  1  0.88596269  0.53975816  0.32451296  1.0

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