IrPbBr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631478 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

IrPbBr

MP-ID

mp-631478

Elements

Sites

Density

9.9000

g/cm³

Volume

80.40

Å³

Cell a

4.8445

Cell b

4.8445

Cell c

4.8445

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 10)

2θ	d (Å)	I	hkl
22.48	3.9555	55.0	(1,1,1)
26.01	3.4256	2.6	(1,1,0)
37.12	2.4223	100.0	(2,1,1)
43.83	2.0657	30.1	(2,2,1)
53.50	1.7128	17.7	(2,2,0)
58.74	1.5718	12.9	(3,2,2)
66.91	1.3985	36.4	(3,3,2)
71.56	1.3185	9.8	(3,3,3)
79.07	1.2111	11.6	(4,2,2)
83.47	1.1581	10.0	(4,3,2)

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Energy Properties

Formation Energy/atom

0.80511

eV/atom

Energy/atom

-3.92423

eV/atom

Energy above Hull

1.4518

eV/atom

Uncorrected Energy

-3.7462

eV/atom

Volume/atom

26.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.2905

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3319

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

8.506

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.190

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.333

Related Tasks

Related computation task IDs (5)

aaadbtnc aaadobpx aaadwjbt aaaeteoj aaafiztd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631478

Reference Citation

The crystal structure and related material properties of IrPbBr were obtained from the Materials Project database (MP-ID: mp-631478, 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_IrPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84452432
_cell_length_b   4.84452432
_cell_length_c   4.84452432
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPbBr
_chemical_formula_sum   'Ir1 Pb1 Br1'
_cell_volume   80.39673727
_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  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb1  1  0.75000000  0.75000000  0.75000000  1.0
  Br  Br2  1  0.00000000  0.00000000  0.00000000  1.0

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