MnZn2IrO6

High-Entropy Materials HEA

MP-ID: mp-1047090 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

MnZn2IrO6

MP-ID

mp-1047090

Elements

Sites

Density

7.3646

g/cm³

Volume

213.74

Å³

Cell a

5.1777

Cell b

5.1702

Cell c

9.4873

α Angle

57.31

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
20.41	4.3511	22.1	(0,1,0)
20.44	4.3442	48.1	(1,0,1)
20.52	4.3284	20.0	(0,1,2)
22.27	3.9922	13.5	(0,0,2)
24.33	3.6585	20.9	(1,1,1)
26.76	3.3311	1.2	(1,1,0)
26.85	3.3209	1.2	(1,1,2)
33.15	2.7027	100.0	(1,1,-1)
33.29	2.6918	92.7	(1,1,3)
34.65	2.5889	41.6	(2,0,0)
34.70	2.5851	41.7	(0,2,2)
38.01	2.3670	7.1	(1,0,3)
38.12	2.3608	11.9	(0,1,4)
38.94	2.3128	2.2	(1,2,2)
40.55	2.2248	11.1	(2,1,0)
40.55	2.2246	11.9	(1,2,1)
40.61	2.2218	4.7	(2,1,2)
40.67	2.2185	5.3	(1,2,3)
41.51	2.1756	1.4	(0,2,0)
41.58	2.1721	2.3	(2,0,2)
41.74	2.1642	1.1	(0,2,4)
41.89	2.1564	1.2	(1,1,-2)
42.06	2.1481	2.2	(1,1,4)
45.44	1.9961	26.0	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.55118

eV/atom

Energy/atom

-6.57195

eV/atom

Energy above Hull

0.0950

eV/atom

Uncorrected Energy

-5.9930

eV/atom

Volume/atom

10.69

Å³

c/a Ratio

1.8323

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0107

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.018760

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

2.5816

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.074%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8376

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.094

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachozk aaaeahmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047090

Reference Citation

The crystal structure and related material properties of MnZn2IrO6 were obtained from the Materials Project database (MP-ID: mp-1047090, 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_MnZn2IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17769000
_cell_length_b   5.17020200
_cell_length_c   9.48729898
_cell_angle_alpha   57.30715080
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2IrO6
_chemical_formula_sum   'Mn2 Zn4 Ir2 O12'
_cell_volume   213.73744829
_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
  Mn  Mn0  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.96832700  0.25093400  0.75409600  1.0
  Zn  Zn3  1  0.46832700  0.74906600  0.74590400  1.0
  Zn  Zn4  1  0.53167300  0.25093400  0.25409600  1.0
  Zn  Zn5  1  0.03167300  0.74906600  0.24590400  1.0
  Ir  Ir6  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir7  1  0.00000000  0.50000000  0.00000000  1.0
  O  O8  1  0.40933800  0.61085400  0.26823100  1.0
  O  O9  1  0.17694700  0.88783900  0.93803500  1.0
  O  O10  1  0.17783800  0.25404000  0.57379500  1.0
  O  O11  1  0.67783800  0.74596000  0.92620500  1.0
  O  O12  1  0.67694700  0.11216100  0.56196500  1.0
  O  O13  1  0.90933800  0.38914600  0.23176900  1.0
  O  O14  1  0.09066200  0.61085400  0.76823100  1.0
  O  O15  1  0.32305300  0.88783900  0.43803500  1.0
  O  O16  1  0.32216200  0.25404000  0.07379500  1.0
  O  O17  1  0.82305300  0.11216100  0.06196500  1.0
  O  O18  1  0.82216200  0.74596000  0.42620500  1.0
  O  O19  1  0.59066200  0.38914600  0.73176900  1.0

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