CsIrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984356 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CsIrO3

MP-ID

mp-984356

Elements

Sites

Density

9.0315

g/cm³

Volume

68.60

Å³

Cell a

4.0937

Cell b

4.0937

Cell c

4.0937

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
21.71	4.0937	7.5	(1,0,0)
30.89	2.8947	100.0	(1,1,0)
44.25	2.0468	27.3	(2,0,0)
49.81	1.8308	3.4	(2,1,0)
54.94	1.6712	40.5	(2,1,1)
64.37	1.4473	17.3	(2,2,0)
68.80	1.3646	1.5	(2,2,1)
73.10	1.2945	17.7	(3,1,0)
81.44	1.1817	5.9	(2,2,2)
89.60	1.0941	22.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.04842

eV/atom

Energy/atom

-5.96648

eV/atom

Energy above Hull

0.2178

eV/atom

Uncorrected Energy

-5.5543

eV/atom

Volume/atom

13.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0762

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

67.843%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0520

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.389

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadoapy aaadwaqa aaadykkb aaaetgmh aaafczlz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984356

Reference Citation

The crystal structure and related material properties of CsIrO3 were obtained from the Materials Project database (MP-ID: mp-984356, 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_CsIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09367700
_cell_length_b   4.09367700
_cell_length_c   4.09367700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsIrO3
_chemical_formula_sum   'Cs1 Ir1 O3'
_cell_volume   68.60262262
_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
  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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