ZnCoO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-758652 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

ZnCoO3

MP-ID

mp-758652

Elements

Sites

Density

5.9218

g/cm³

Volume

96.65

Å³

Cell a

5.3908

Cell b

5.3908

Cell c

5.3908

α Angle

54.53

β Angle

54.53

γ Angle

54.53

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
19.40	4.5748	1.6	(1,1,1)
21.76	4.0837	1.6	(1,0,0)
24.52	3.6300	35.7	(1,1,0)
33.48	2.6765	100.0	(2,1,1)
36.38	2.4696	30.0	(1,-1,0)
36.38	2.4696	60.0	(1,0,-1)
38.99	2.3101	16.9	(2,2,1)
39.39	2.2874	2.7	(2,2,2)
41.56	2.1732	14.6	(2,1,0)
42.79	2.1132	3.2	(1,1,-1)
44.37	2.0419	1.6	(2,0,0)
50.27	1.8150	37.7	(2,2,0)
51.26	1.7823	2.1	(3,2,2)
54.38	1.6871	5.9	(3,1,1)
54.38	1.6871	2.9	(1,1,3)
54.70	1.6782	30.4	(3,2,1)
54.70	1.6782	15.2	(2,1,3)
57.92	1.5923	5.8	(3,3,2)
58.67	1.5736	1.2	(2,-1,1)
58.67	1.5736	2.5	(2,1,-1)
60.73	1.5249	2.1	(3,3,3)
63.62	1.4625	10.9	(3,0,1)
63.62	1.4625	21.7	(3,1,0)
65.46	1.4258	21.9	(2,-1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.30017

eV/atom

Energy/atom

-5.94758

eV/atom

Energy above Hull

0.0821

eV/atom

Uncorrected Energy

-5.2078

eV/atom

Volume/atom

9.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9561

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020240

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

9.7652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8238

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.425

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadaudl aaadofbq aaadvujp aaaeqext aaafbaeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758652

Reference Citation

The crystal structure and related material properties of ZnCoO3 were obtained from the Materials Project database (MP-ID: mp-758652, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZnCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39080167
_cell_length_b   5.39080167
_cell_length_c   5.39080109
_cell_angle_alpha   54.53040113
_cell_angle_beta   54.53040113
_cell_angle_gamma   54.53040507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCoO3
_chemical_formula_sum   'Zn2 Co2 O6'
_cell_volume   96.65191093
_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  0.36627700  0.36627700  0.36627700  1.0
  Zn  Zn1  1  0.63372300  0.63372300  0.63372300  1.0
  Co  Co2  1  0.16080100  0.16080100  0.16080100  1.0
  Co  Co3  1  0.83919900  0.83919900  0.83919900  1.0
  O  O4  1  0.43815700  0.78797500  0.04386300  1.0
  O  O5  1  0.78797500  0.04386300  0.43815700  1.0
  O  O6  1  0.04386300  0.43815700  0.78797500  1.0
  O  O7  1  0.95613700  0.56184300  0.21202500  1.0
  O  O8  1  0.21202500  0.95613700  0.56184300  1.0
  O  O9  1  0.56184300  0.21202500  0.95613700  1.0

Get direct link