IrOs2Br

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631480 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

IrOs2Br

MP-ID

mp-631480

Elements

Sites

Density

17.3081

g/cm³

Volume

62.61

Å³

Cell a

4.4571

Cell b

4.4571

Cell c

4.4571

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 10)

2θ	d (Å)	I	hkl
24.46	3.6392	6.6	(1,1,1)
28.32	3.1516	3.1	(1,1,0)
40.48	2.2285	100.0	(2,1,1)
47.86	1.9005	3.6	(2,2,1)
58.58	1.5758	17.1	(2,2,0)
64.43	1.4461	1.5	(3,2,2)
66.32	1.4095	1.2	(3,2,1)
73.62	1.2867	35.0	(3,3,2)
78.92	1.2131	1.1	(3,3,3)
87.56	1.1143	11.6	(4,2,2)

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Energy Properties

Formation Energy/atom

1.22252

eV/atom

Energy/atom

-7.01001

eV/atom

Energy above Hull

1.4587

eV/atom

Uncorrected Energy

-6.8765

eV/atom

Volume/atom

15.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

232.655

GPa

G_VRH

-86.794

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.713

Pugh Ratio K/G

-2.681

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-123.804

Lame λ

290.518

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.767%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3291

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Os-rich Multi-Component

Matrix Element

Os · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-123.8040

Homogeneous Poisson ν

0.7130

Homogeneity

0.7130

Related Tasks

Related computation task IDs (5)

aaadcxoo aaadntul aaadusab aaaeteyr aaafsnpi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631480

Reference Citation

The crystal structure and related material properties of IrOs2Br were obtained from the Materials Project database (MP-ID: mp-631480, 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_IrOs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45707223
_cell_length_b   4.45707223
_cell_length_c   4.45707223
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOs2Br
_chemical_formula_sum   'Ir1 Os2 Br1'
_cell_volume   62.60860389
_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
  Os  Os1  1  0.25000000  0.25000000  0.25000000  1.0
  Os  Os2  1  0.75000000  0.75000000  0.75000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0

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