Ir(BrF)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200921 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ir(BrF)2

MP-ID

mp-3200921

Elements

Sites

Density

6.9326

g/cm³

Volume

93.42

Å³

Cell a

5.0591

Cell b

5.0591

Cell c

3.6501

α Angle

90.01

β Angle

90.01

γ Angle

90.42

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
17.53	5.0590	100.0	(1,0,0)
24.39	3.6501	2.3	(0,0,1)
24.80	3.5903	54.0	(1,-1,0)
24.98	3.5643	2.5	(1,1,0)
30.19	2.9603	8.9	(0,1,-1)
30.19	2.9603	8.9	(1,0,-1)
30.19	2.9598	17.9	(1,0,1)
35.19	2.5504	33.4	(1,1,-1)
35.20	2.5499	33.4	(1,1,1)
39.72	2.2690	8.0	(1,-2,0)
39.72	2.2690	8.0	(2,-1,0)
39.97	2.2559	5.2	(2,1,0)
43.53	2.0792	23.9	(2,0,-1)
43.53	2.0789	11.9	(0,2,1)
43.53	2.0789	11.9	(2,0,1)
47.16	1.9271	6.7	(2,-1,-1)
47.16	1.9270	3.4	(1,-2,-1)
47.16	1.9270	3.4	(2,-1,1)
47.37	1.9192	5.5	(1,2,-1)
47.37	1.9192	5.5	(2,1,-1)
47.38	1.9188	5.5	(1,2,1)
47.38	1.9188	5.5	(2,1,1)
49.97	1.8251	12.3	(0,0,2)
50.87	1.7951	11.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.96542

eV/atom

Energy/atom

-17.99126

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9913

eV/atom

Volume/atom

18.68

Å³

c/a Ratio

0.7215

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8397

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Br · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.730%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6827

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Br-rich Multi-Component

Matrix Element

Br · 0.400

Related Tasks

Related computation task IDs (1)

aaahadcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200921

Reference Citation

The crystal structure and related material properties of Ir(BrF)2 were obtained from the Materials Project database (MP-ID: mp-3200921, 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_Ir(BrF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05908947
_cell_length_b   5.05909039
_cell_length_c   3.65012576
_cell_angle_alpha   90.00920714
_cell_angle_beta   90.00920244
_cell_angle_gamma   90.41597940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir(BrF)2
_chemical_formula_sum   'Ir1 Br2 F2'
_cell_volume   93.42028098
_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  0.23181620  0.23181620  0.50035328  1.0
  Br  Br2  1  0.76818380  0.76818380  0.49964672  1.0
  F  F3  1  0.72754184  0.27245816  0.00000000  1.0
  F  F4  1  0.27245816  0.72754184  1.00000000  1.0

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