Zn2Co3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042827 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Zn2Co3O8

MP-ID

mp-1042827

Elements

Sites

Density

5.1850

g/cm³

Volume

279.02

Å³

Cell a

5.8324

Cell b

5.8324

Cell c

9.4713

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.56	5.0510	13.9	(1,0,-1,0)
18.74	4.7356	42.6	(0,0,0,2)
19.92	4.4568	8.7	(1,0,-1,1)
25.79	3.4547	92.9	(1,0,-1,2)
30.66	2.9162	21.9	(2,-1,-1,0)
33.47	2.6772	100.0	(1,0,-1,3)
35.55	2.5255	38.2	(2,0,-2,0)
36.17	2.4832	42.1	(1,1,-2,2)
36.17	2.4832	84.3	(2,-1,-1,2)
36.83	2.4402	94.5	(2,0,-2,1)
38.00	2.3678	7.8	(0,0,0,4)
40.48	2.2284	23.1	(2,0,-2,2)
46.02	1.9721	27.0	(2,0,-2,3)
47.63	1.9091	4.9	(3,-1,-2,0)
49.59	1.8382	1.3	(2,-1,-1,4)
51.53	1.7736	11.3	(1,0,-1,5)
51.62	1.7706	18.0	(3,-1,-2,2)
53.01	1.7274	27.4	(2,0,-2,4)
54.50	1.6837	2.5	(3,0,-3,0)
54.50	1.6837	1.3	(3,-3,0,0)
56.32	1.6336	57.6	(3,-1,-2,3)
58.15	1.5864	29.7	(3,0,-3,2)
58.47	1.5785	4.6	(0,0,0,6)
61.16	1.5154	81.9	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-1.29577

eV/atom

Energy/atom

-6.18065

eV/atom

Energy above Hull

0.0236

eV/atom

Uncorrected Energy

-5.3799

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

1.6239

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9993

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

11.1858

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8067

smaller = more stable mixing

VEC

6.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.377

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.572

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaachisr aaadrxnv aaaefkjm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042827

Reference Citation

The crystal structure and related material properties of Zn2Co3O8 were obtained from the Materials Project database (MP-ID: mp-1042827, 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_Zn2Co3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83240980
_cell_length_b   5.83240980
_cell_length_c   9.47125400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Co3O8
_chemical_formula_sum   'Zn4 Co6 O16'
_cell_volume   279.01926338
_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  0.66666700  0.33333300  0.02615000  1.0
  Zn  Zn1  1  0.33333300  0.66666700  0.52615000  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.42477300  1.0
  Zn  Zn3  1  0.33333300  0.66666700  0.92477300  1.0
  Co  Co4  1  0.67333700  0.83666900  0.24314100  1.0
  Co  Co5  1  0.83666900  0.16333100  0.74314100  1.0
  Co  Co6  1  0.16333100  0.32666300  0.24314100  1.0
  Co  Co7  1  0.83666900  0.67333700  0.74314100  1.0
  Co  Co8  1  0.32666300  0.16333100  0.74314100  1.0
  Co  Co9  1  0.16333100  0.83666900  0.24314100  1.0
  O  O10  1  0.83832500  0.16167500  0.14489800  1.0
  O  O11  1  0.67665000  0.83832500  0.64489800  1.0
  O  O12  1  0.16167500  0.32335000  0.64489800  1.0
  O  O13  1  0.83832500  0.67665000  0.14489800  1.0
  O  O14  1  0.32335000  0.16167500  0.14489800  1.0
  O  O15  1  0.16167500  0.83832500  0.64489800  1.0
  O  O16  1  0.51854000  0.48146000  0.86347900  1.0
  O  O17  1  0.03707900  0.51854000  0.36347900  1.0
  O  O18  1  0.48146000  0.96292100  0.36347900  1.0
  O  O19  1  0.51854000  0.03707900  0.86347900  1.0
  O  O20  1  0.00000000  0.00000000  0.35510800  1.0
  O  O21  1  0.00000000  0.00000000  0.85510800  1.0
  O  O22  1  0.33333300  0.66666700  0.13291700  1.0
  O  O23  1  0.96292100  0.48146000  0.86347900  1.0
  O  O24  1  0.48146000  0.51854000  0.36347900  1.0
  O  O25  1  0.66666700  0.33333300  0.63291700  1.0

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