Zn2CrIrO6

High-Entropy Materials HEA

MP-ID: mp-1047076 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Zn2CrIrO6

MP-ID

mp-1047076

Elements

Sites

Density

7.4848

g/cm³

Volume

209.00

Å³

Cell a

5.2331

Cell b

5.2249

Cell c

7.6438

α Angle

90.00

β Angle

89.69

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
20.52	4.3291	21.7	(1,0,1)
20.59	4.3135	49.5	(0,1,1)
20.62	4.3071	26.9	(1,0,-1)
23.27	3.8218	13.2	(0,0,2)
24.07	3.6975	23.3	(1,1,0)
26.74	3.3335	1.4	(1,1,1)
26.83	3.3235	1.4	(1,1,-1)
33.66	2.6625	100.0	(1,1,2)
33.80	2.6523	99.7	(1,1,-2)
34.27	2.6165	47.2	(2,0,0)
34.33	2.6125	47.4	(0,2,0)
38.48	2.3396	2.5	(2,1,0)
39.24	2.2958	12.9	(1,0,3)
39.34	2.2901	9.4	(0,1,3)
40.26	2.2402	6.7	(2,1,1)
40.32	2.2367	5.3	(1,2,1)
40.37	2.2341	12.0	(2,1,-1)
40.38	2.2337	13.6	(1,2,-1)
41.73	2.1646	1.2	(2,0,2)
41.89	2.1567	2.2	(0,2,2)
41.95	2.1535	1.1	(2,0,-2)
43.04	2.1018	1.8	(1,1,3)
43.20	2.0942	1.6	(1,1,-3)
47.59	1.9109	25.8	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.63128

eV/atom

Energy/atom

-6.70115

eV/atom

Energy above Hull

0.1166

eV/atom

Uncorrected Energy

-6.0891

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

1.4607

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0188

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009660

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

4.6093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.149%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8221

smaller = more stable mixing

VEC

6.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.303

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachozi aaadrogw aaadzzsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047076

Reference Citation

The crystal structure and related material properties of Zn2CrIrO6 were obtained from the Materials Project database (MP-ID: mp-1047076, 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_Zn2CrIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23314220
_cell_length_b   5.22492300
_cell_length_c   7.64378146
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.68627010
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CrIrO6
_chemical_formula_sum   'Zn4 Cr2 Ir2 O12'
_cell_volume   208.99898752
_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
  Zn  Zn0  1  0.99056900  0.96748300  0.24916200  1.0
  Zn  Zn1  1  0.50943100  0.46748300  0.25083800  1.0
  Zn  Zn2  1  0.49056900  0.53251700  0.74916200  1.0
  Zn  Zn3  1  0.00943100  0.03251700  0.75083800  1.0
  Cr  Cr4  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr5  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir6  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.11742300  0.41505100  0.74739200  1.0
  O  O9  1  0.17661900  0.17389200  0.06265300  1.0
  O  O10  1  0.17167100  0.17673600  0.43350100  1.0
  O  O11  1  0.32832900  0.67673600  0.06649900  1.0
  O  O12  1  0.32338100  0.67389200  0.43734700  1.0
  O  O13  1  0.38257700  0.91505100  0.75260800  1.0
  O  O14  1  0.61742300  0.08494900  0.24739200  1.0
  O  O15  1  0.67661900  0.32610800  0.56265300  1.0
  O  O16  1  0.67167100  0.32326400  0.93350100  1.0
  O  O17  1  0.82338100  0.82610800  0.93734700  1.0
  O  O18  1  0.82832900  0.82326400  0.56649900  1.0
  O  O19  1  0.88257700  0.58494900  0.25260800  1.0

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