CrIrO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047059 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CrIrO6

MP-ID

mp-1047059

Elements

Sites

Density

6.2276

g/cm³

Volume

181.43

Å³

Cell a

5.1305

Cell b

4.9496

Cell c

8.6855

α Angle

55.35

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
21.32	4.1673	35.2	(1,0,1)
21.83	4.0715	16.9	(0,1,0)
21.86	4.0658	16.6	(0,1,2)
24.93	3.5723	50.8	(0,0,2)
25.00	3.5621	100.0	(1,1,1)
34.98	2.5652	15.2	(2,0,0)
35.57	2.5238	26.0	(1,1,-1)
35.61	2.5210	25.8	(1,1,3)
36.30	2.4748	11.3	(0,2,2)
41.61	2.1704	11.2	(2,1,0)
41.63	2.1695	4.1	(2,1,2)
41.82	2.1602	7.1	(1,0,3)
42.13	2.1448	7.8	(0,1,4)
42.47	2.1287	10.8	(1,2,1)
42.50	2.1270	3.8	(1,2,3)
43.43	2.0837	10.3	(2,0,2)
44.51	2.0357	6.3	(0,2,0)
44.57	2.0329	6.3	(0,2,4)
51.14	1.7862	8.2	(0,0,4)
51.30	1.7811	16.0	(2,2,2)
55.23	1.6632	3.3	(3,0,1)
55.83	1.6466	4.1	(2,1,-2)
55.88	1.6454	2.5	(2,1,4)
56.51	1.6285	2.5	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.12151

eV/atom

Energy/atom

-7.14391

eV/atom

Energy above Hull

0.1679

eV/atom

Uncorrected Energy

-6.3788

eV/atom

Volume/atom

11.34

Å³

c/a Ratio

1.6929

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0643

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

2.5540

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.053%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6676

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.552

Family

O-rich Multi-Component

Matrix Element

O · 0.750

Related Tasks

Related computation task IDs (3)

aaachoxw aaadazfn aaadunsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047059

Reference Citation

The crystal structure and related material properties of CrIrO6 were obtained from the Materials Project database (MP-ID: mp-1047059, 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_CrIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13048500
_cell_length_b   4.94956400
_cell_length_c   8.68553391
_cell_angle_alpha   55.34533475
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIrO6
_chemical_formula_sum   'Cr2 Ir2 O12'
_cell_volume   181.42934836
_cell_formula_units_Z   2
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  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir2  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.47788300  0.64637400  0.24525100  1.0
  O  O5  1  0.20167200  0.87056300  0.94593300  1.0
  O  O6  1  0.19070000  0.25193600  0.55446100  1.0
  O  O7  1  0.69070000  0.74806400  0.94553900  1.0
  O  O8  1  0.70167200  0.12943700  0.55406700  1.0
  O  O9  1  0.97788300  0.35362600  0.25474900  1.0
  O  O10  1  0.02211700  0.64637400  0.74525100  1.0
  O  O11  1  0.29832800  0.87056300  0.44593300  1.0
  O  O12  1  0.30930000  0.25193600  0.05446100  1.0
  O  O13  1  0.79832800  0.12943700  0.05406700  1.0
  O  O14  1  0.80930000  0.74806400  0.44553900  1.0
  O  O15  1  0.52211700  0.35362600  0.75474900  1.0

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