ZnCo4O9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047821 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

ZnCo4O9

MP-ID

mp-1047821

Elements

Sites

Density

4.4802

g/cm³

Volume

329.97

Å³

Cell a

4.9042

Cell b

8.2155

Cell c

8.1900

α Angle

90.06

β Angle

90.20

γ Angle

89.93

Space Group

P2/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
15.27	5.8033	6.4	(0,1,-1)
15.28	5.7970	6.5	(0,1,1)
18.09	4.9041	100.0	(1,0,0)
23.71	3.7520	23.1	(1,1,-1)
23.75	3.7471	23.8	(1,-1,-1)
23.78	3.7411	23.1	(1,1,1)
23.79	3.7396	23.8	(1,-1,1)
28.32	3.1509	12.1	(1,2,0)
28.34	3.1487	12.4	(1,0,-2)
28.36	3.1471	12.7	(1,-2,0)
28.44	3.1379	12.3	(1,0,2)
30.36	2.9438	57.1	(1,2,-1)
30.42	2.9386	60.1	(1,-1,-2)
30.44	2.9363	56.1	(1,-2,1)
30.50	2.9313	59.3	(1,1,2)
30.81	2.9017	5.6	(0,2,-2)
30.85	2.8985	5.8	(0,2,2)
34.52	2.5980	6.3	(0,3,-1)
34.55	2.5963	56.9	(0,3,1)
34.61	2.5915	56.4	(0,1,-3)
34.64	2.5898	6.4	(0,1,3)
35.91	2.5010	5.8	(1,2,-2)
35.97	2.4970	6.2	(1,-2,-2)
36.02	2.4936	5.8	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.90494

eV/atom

Energy/atom

-6.21387

eV/atom

Energy above Hull

0.3006

eV/atom

Uncorrected Energy

-5.3042

eV/atom

Volume/atom

11.78

Å³

c/a Ratio

1.6700

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.072740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

18.7924

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.255%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7715

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.217

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

O-rich Multi-Component

Matrix Element

O · 0.643

Related Tasks

Related computation task IDs (2)

aaachqbr aaadzcaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047821

Reference Citation

The crystal structure and related material properties of ZnCo4O9 were obtained from the Materials Project database (MP-ID: mp-1047821, 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_ZnCo4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90416858
_cell_length_b   8.21548494
_cell_length_c   8.18997438
_cell_angle_alpha   90.06301953
_cell_angle_beta   90.20068441
_cell_angle_gamma   89.93016112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCo4O9
_chemical_formula_sum   'Zn2 Co8 O18'
_cell_volume   329.97260855
_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  0.10341800  0.24912700  0.25092200  1.0
  Zn  Zn1  1  0.89283100  0.74758300  0.75220800  1.0
  Co  Co2  1  0.61284700  0.53382600  0.33820700  1.0
  Co  Co3  1  0.38458800  0.83901700  0.46607200  1.0
  Co  Co4  1  0.61367800  0.33822800  0.96552500  1.0
  Co  Co5  1  0.38555900  0.03323500  0.83783400  1.0
  Co  Co6  1  0.61424900  0.96674900  0.16205300  1.0
  Co  Co7  1  0.61394400  0.16159200  0.53401900  1.0
  Co  Co8  1  0.38834800  0.46663200  0.66182900  1.0
  Co  Co9  1  0.38698600  0.66151200  0.03447100  1.0
  O  O10  1  0.50400500  0.74996600  0.24987800  1.0
  O  O11  1  0.49354400  0.24914000  0.74955200  1.0
  O  O12  1  0.06186100  0.68331600  0.97706900  1.0
  O  O13  1  0.06167900  0.52179900  0.68199900  1.0
  O  O14  1  0.05898100  0.97778200  0.81719400  1.0
  O  O15  1  0.06020900  0.81666800  0.52397700  1.0
  O  O16  1  0.93814400  0.31649300  0.02391300  1.0
  O  O17  1  0.93973900  0.47876400  0.31793500  1.0
  O  O18  1  0.94188700  0.02094500  0.18155100  1.0
  O  O19  1  0.93870600  0.18350700  0.47705300  1.0
  O  O20  1  0.43760800  0.04415200  0.35421100  1.0
  O  O21  1  0.45264000  0.14535700  0.04100600  1.0
  O  O22  1  0.45188800  0.35523400  0.45753200  1.0
  O  O23  1  0.43601500  0.45914900  0.14359800  1.0
  O  O24  1  0.56401300  0.54129600  0.85700100  1.0
  O  O25  1  0.54729800  0.85436300  0.95684800  1.0
  O  O26  1  0.55506400  0.64498600  0.54324700  1.0
  O  O27  1  0.56027400  0.95958400  0.64329400  1.0

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