Zn(Co2O3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043057 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zn(Co2O3)2

MP-ID

mp-1043057

Elements

Sites

Density

6.0750

g/cm³

Volume

217.11

Å³

Cell a

5.1333

Cell b

5.1333

Cell c

14.9985

α Angle

90.00

β Angle

90.00

γ Angle

146.68

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.80	7.4992	5.3	(0,0,2)
25.41	3.5059	3.6	(1,-1,3)
29.97	2.9818	15.9	(1,-1,4)
31.73	2.8199	4.1	(1,0,0)
32.30	2.7713	3.5	(1,0,1)
33.96	2.6395	35.2	(1,0,2)
35.04	2.5609	100.0	(1,-1,5)
36.54	2.4589	28.1	(2,-2,0)
36.59	2.4561	38.7	(1,0,3)
37.05	2.4265	6.7	(2,-2,1)
40.01	2.2537	4.8	(1,0,4)
40.48	2.2284	17.3	(1,-1,6)
41.67	2.1673	26.4	(2,-1,1)
43.02	2.1024	73.4	(2,-1,2)
44.08	2.0546	3.6	(1,0,5)
45.20	2.0062	38.1	(2,-1,3)
46.22	1.9643	5.8	(1,-1,7)
48.56	1.8748	2.5	(0,0,8)
51.67	1.7689	5.2	(2,-1,5)
53.73	1.7060	13.2	(1,0,7)
55.81	1.6474	1.2	(2,-1,6)
56.25	1.6355	1.1	(3,-2,0)
56.61	1.6259	3.0	(3,-2,1)
59.18	1.5612	23.6	(1,0,8)

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Energy Properties

Formation Energy/atom

-1.06801

eV/atom

Energy/atom

-6.47539

eV/atom

Energy above Hull

0.3522

eV/atom

Uncorrected Energy

-5.5050

eV/atom

Volume/atom

9.87

Å³

c/a Ratio

2.9218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.3627

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

15.9699

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.907%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8021

smaller = more stable mixing

VEC

6.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.351

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.366

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaachjav aaaeaefn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043057

Reference Citation

The crystal structure and related material properties of Zn(Co2O3)2 were obtained from the Materials Project database (MP-ID: mp-1043057, 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_Zn(Co2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13327517
_cell_length_b   5.13327517
_cell_length_c   14.99847400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.67859517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(Co2O3)2
_chemical_formula_sum   'Zn2 Co8 O12'
_cell_volume   217.10681401
_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  0.34405800  0.65594200  0.75000000  1.0
  Zn  Zn1  1  0.65594200  0.34405800  0.25000000  1.0
  Co  Co2  1  0.13749800  0.86250200  0.04487100  1.0
  Co  Co3  1  0.59596000  0.40404000  0.63780500  1.0
  Co  Co4  1  0.86250200  0.13749800  0.95512900  1.0
  Co  Co5  1  0.40404000  0.59596000  0.36219500  1.0
  Co  Co6  1  0.13749800  0.86250200  0.45512900  1.0
  Co  Co7  1  0.86250200  0.13749800  0.54487100  1.0
  Co  Co8  1  0.40404000  0.59596000  0.13780500  1.0
  Co  Co9  1  0.59596000  0.40404000  0.86219500  1.0
  O  O10  1  0.50000000  0.50000000  0.50000000  1.0
  O  O11  1  0.50000000  0.50000000  0.00000000  1.0
  O  O12  1  0.95133600  0.04866400  0.84142900  1.0
  O  O13  1  0.04866400  0.95133600  0.15857100  1.0
  O  O14  1  0.04866400  0.95133600  0.34142900  1.0
  O  O15  1  0.95133600  0.04866400  0.65857100  1.0
  O  O16  1  0.22168400  0.77831600  0.92553800  1.0
  O  O17  1  0.77831600  0.22168400  0.07446200  1.0
  O  O18  1  0.77831600  0.22168400  0.42553800  1.0
  O  O19  1  0.22168400  0.77831600  0.57446200  1.0
  O  O20  1  0.69693700  0.30306300  0.75000000  1.0
  O  O21  1  0.30306300  0.69693700  0.25000000  1.0

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