IrOsW

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631311 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

IrOsW

MP-ID

mp-631311

Elements

Sites

Density

17.4769

g/cm³

Volume

53.80

Å³

Cell a

4.2375

Cell b

4.2375

Cell c

4.2375

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
25.75	3.4599	28.3	(1,1,1)
29.82	2.9964	14.3	(1,1,0)
42.67	2.1188	100.0	(2,1,1)
50.51	1.8069	13.9	(2,2,1)
52.93	1.7300	3.9	(2,2,2)
61.94	1.4982	16.8	(2,2,0)
68.21	1.3748	5.7	(3,2,2)
70.24	1.3400	5.1	(3,2,1)
78.13	1.2233	34.8	(3,3,2)
83.89	1.1533	4.4	(3,3,3)

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Energy Properties

Formation Energy/atom

0.56573

eV/atom

Energy/atom

-51.67173

eV/atom

Energy above Hull

0.8089

eV/atom

Uncorrected Energy

-10.4078

eV/atom

Volume/atom

17.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

1.6338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.244%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0754

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.151

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.333

Related Tasks

Related computation task IDs (5)

aaaddgni aaadnstc aaadwnoy aaaetqzl aaafckty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631311

Reference Citation

The crystal structure and related material properties of IrOsW were obtained from the Materials Project database (MP-ID: mp-631311, 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_IrOsW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23752406
_cell_length_b   4.23752406
_cell_length_c   4.23752406
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrOsW
_chemical_formula_sum   'Ir1 Os1 W1'
_cell_volume   53.80486352
_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  0.75000000  0.75000000  0.75000000  1.0
  W  W2  1  0.00000000  0.00000000  0.00000000  1.0

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