CrIrO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753633 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CrIrO4

MP-ID

mp-753633

Elements

Sites

Density

8.3629

g/cm³

Volume

61.20

Å³

Cell a

3.0651

Cell b

5.4156

Cell c

4.4720

α Angle

90.25

β Angle

90.00

γ Angle

55.53

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
19.85	4.4720	62.8	(0,0,1)
19.89	4.4648	62.6	(0,1,0)
28.17	3.1680	99.7	(0,1,-1)
28.32	3.1513	100.0	(0,1,1)
29.13	3.0651	25.9	(1,1,0)
35.51	2.5282	41.8	(1,1,-1)
35.51	2.5282	41.8	(1,1,1)
35.53	2.5269	41.9	(1,0,0)
35.53	2.5269	41.9	(1,2,0)
40.34	2.2360	22.9	(0,0,2)
40.40	2.2324	22.6	(0,2,0)
40.97	2.2028	21.8	(1,2,-1)
40.97	2.2028	21.8	(1,0,1)
41.08	2.1972	3.8	(1,0,-1)
41.08	2.1972	3.8	(1,2,1)
45.26	2.0035	4.5	(0,1,-2)
45.31	2.0016	4.5	(0,2,-1)
45.46	1.9951	13.2	(0,1,2)
45.51	1.9931	13.1	(0,2,1)
50.53	1.8064	6.3	(1,1,-2)
50.53	1.8064	6.3	(1,1,2)
50.58	1.8045	6.3	(1,-1,0)
50.58	1.8045	6.3	(1,3,0)
54.73	1.6770	16.1	(1,2,-2)

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Energy Properties

Formation Energy/atom

-1.71915

eV/atom

Energy/atom

-8.09970

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7788

eV/atom

Volume/atom

10.20

Å³

c/a Ratio

1.4590

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3198

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.021570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

2.2119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.500%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7287

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.793

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadoqoh aaaduski aaaemeil aaaesopv aaafbkzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753633

Reference Citation

The crystal structure and related material properties of CrIrO4 were obtained from the Materials Project database (MP-ID: mp-753633, 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_CrIrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06507497
_cell_length_b   5.41561965
_cell_length_c   4.47202103
_cell_angle_alpha   90.25030778
_cell_angle_beta   90.00059867
_cell_angle_gamma   55.53090987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrO4
_chemical_formula_sum   'Cr1 Ir1 O4'
_cell_volume   61.19862441
_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
  Cr  Cr0  1  0.49996397  0.99951577  0.00041781  1.0
  Ir  Ir1  1  0.49998246  0.49953526  0.50041352  1.0
  O  O2  1  0.19134369  0.80817346  0.81025288  1.0
  O  O3  1  0.19875274  0.30074941  0.69817875  1.0
  O  O4  1  0.80856138  0.19088614  0.19059293  1.0
  O  O5  1  0.80116676  0.69829795  0.30264411  1.0

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