Zn(CoO2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045581 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zn(CoO2)4

MP-ID

mp-1045581

Elements

Sites

Density

5.2813

g/cm³

Volume

134.93

Å³

Cell a

6.5857

Cell b

6.5857

Cell c

8.8096

α Angle

55.90

β Angle

55.90

γ Angle

25.57

Space Group

Point Group

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
12.28	7.2085	38.3	(0,0,1)
14.03	6.3114	22.6	(1,1,1)
16.87	5.2552	51.3	(1,1,0)
20.35	4.3648	50.9	(1,1,2)
24.70	3.6043	23.0	(0,0,2)
26.10	3.4139	17.6	(1,1,-1)
28.28	3.1557	10.0	(2,2,2)
28.70	3.1101	18.3	(2,2,1)
30.76	2.9067	27.4	(1,1,3)
31.86	2.8085	10.4	(1,0,0)
32.39	2.7645	7.1	(1,0,1)
33.03	2.7122	50.5	(2,2,3)
34.12	2.6276	90.8	(2,2,0)
36.06	2.4907	51.6	(1,0,-1)
37.40	2.4048	100.0	(2,1,1)
37.43	2.4028	55.8	(0,0,3)
37.45	2.4014	41.6	(1,0,2)
38.74	2.3241	14.9	(2,1,2)
40.25	2.2406	10.4	(2,1,0)
42.47	2.1283	1.1	(3,3,2)
42.67	2.1189	4.9	(1,1,4)
42.88	2.1092	1.3	(2,2,-1)
42.99	2.1038	6.2	(3,3,3)
43.80	2.0668	4.4	(1,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.11825

eV/atom

Energy/atom

-6.45495

eV/atom

Energy above Hull

0.1800

eV/atom

Uncorrected Energy

-5.5282

eV/atom

Volume/atom

10.38

Å³

c/a Ratio

1.3377

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029650

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

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

17.9243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.014%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7834

smaller = more stable mixing

VEC

6.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.251

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (3)

aaachoaf aaaduqim aaaecvpg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045581

Reference Citation

The crystal structure and related material properties of Zn(CoO2)4 were obtained from the Materials Project database (MP-ID: mp-1045581, 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_Zn(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58566202
_cell_length_b   6.58566202
_cell_length_c   8.80957421
_cell_angle_alpha   55.90263086
_cell_angle_beta   55.90263086
_cell_angle_gamma   25.56778399
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CoO2)4
_chemical_formula_sum   'Zn1 Co4 O8'
_cell_volume   134.92864705
_cell_formula_units_Z   1
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  0.61733800  0.61733800  0.83585400  1.0
  Co  Co1  1  0.37748200  0.37748200  0.43827900  1.0
  Co  Co2  1  0.86958900  0.86958900  0.80035300  1.0
  Co  Co3  1  0.15446400  0.15446400  0.14948300  1.0
  Co  Co4  1  0.65770500  0.65770500  0.48774100  1.0
  O  O5  1  0.13695400  0.13695400  0.36812000  1.0
  O  O6  1  0.54150500  0.54150500  0.22433600  1.0
  O  O7  1  0.48669900  0.48669900  0.76195000  1.0
  O  O8  1  0.89174900  0.89174900  0.56760900  1.0
  O  O9  1  0.84603500  0.84603500  0.33275800  1.0
  O  O10  1  0.19104600  0.19104600  0.90888400  1.0
  O  O11  1  0.19919000  0.19919000  0.60923000  1.0
  O  O12  1  0.77234500  0.77234500  0.06132700  1.0

Get direct link