Ir(Br3O)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079118 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ir(Br3O)2

MP-ID

mp-1079118

Elements

Sites

Density

5.2917

g/cm³

Volume

220.80

Å³

Cell a

6.7843

Cell b

6.7843

Cell c

6.7843

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
16.00	5.5394	56.8	(1,1,1)
18.50	4.7973	100.0	(1,1,0)
26.27	3.3922	2.9	(2,1,1)
30.91	2.8929	41.5	(2,2,1)
32.32	2.7697	38.4	(2,2,2)
37.50	2.3986	84.9	(2,2,0)
41.00	2.2011	22.5	(3,2,2)
42.12	2.1454	49.7	(3,2,1)
46.36	1.9585	1.2	(3,3,2)
49.36	1.8465	13.4	(3,3,3)
54.07	1.6961	57.3	(4,2,2)
56.77	1.6218	13.1	(4,3,2)
57.65	1.5991	25.3	(4,3,3)
63.59	1.4632	5.4	(4,4,3)
64.41	1.4464	13.6	(4,4,2)
67.65	1.3849	19.2	(4,4,4)
70.03	1.3435	7.2	(5,3,3)
70.82	1.3305	11.3	(5,3,2)
76.22	1.2491	10.9	(5,4,4)
80.00	1.1993	9.0	(4,4,0)
82.25	1.1722	4.0	(5,5,3)
82.99	1.1635	14.9	(5,5,4)
88.19	1.1079	5.0	(5,5,5)
88.93	1.1006	5.7	(6,4,4)

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Energy Properties

Formation Energy/atom

0.64033

eV/atom

Energy/atom

-2.53257

eV/atom

Energy above Hull

1.0606

eV/atom

Uncorrected Energy

-2.3799

eV/atom

Volume/atom

24.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.755%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3389

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.379

Family

Br-rich Multi-Component

Matrix Element

Br · 0.667

Related Tasks

Related computation task IDs (5)

aaadmxbc aaadstuw aaaeafni aaaetxhy aaafwzld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079118

Reference Citation

The crystal structure and related material properties of Ir(Br3O)2 were obtained from the Materials Project database (MP-ID: mp-1079118, 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_Ir(Br3O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78433036
_cell_length_b   6.78433036
_cell_length_c   6.78433036
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir(Br3O)2
_chemical_formula_sum   'Ir1 Br6 O2'
_cell_volume   220.80350543
_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
  Br  Br1  1  0.74644800  0.74644800  0.25355200  1.0
  Br  Br2  1  0.25355200  0.74644800  0.25355200  1.0
  Br  Br3  1  0.74644800  0.25355200  0.25355200  1.0
  Br  Br4  1  0.25355200  0.25355200  0.74644800  1.0
  Br  Br5  1  0.74644800  0.25355200  0.74644800  1.0
  Br  Br6  1  0.25355200  0.74644800  0.74644800  1.0
  O  O7  1  0.75000000  0.75000000  0.75000000  1.0
  O  O8  1  0.25000000  0.25000000  0.25000000  1.0

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