Zn(CoO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1041156 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Zn(CoO2)2

MP-ID

mp-1041156

Elements

Sites

Density

5.4584

g/cm³

Volume

451.35

Å³

Cell a

5.9531

Cell b

5.9531

Cell c

14.7061

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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
18.10	4.9020	4.1	(0,0,0,3)
18.23	4.8652	11.0	(1,0,-1,1)
29.85	2.9934	27.6	(1,0,-1,4)
30.02	2.9765	32.3	(2,-1,-1,0)
35.13	2.5547	50.1	(1,0,-1,5)
35.28	2.5442	100.0	(2,-1,-1,3)
35.35	2.5390	43.5	(2,0,-2,1)
36.66	2.4510	4.4	(0,0,0,6)
36.95	2.4326	14.6	(2,0,-2,2)
42.85	2.1107	32.2	(2,0,-2,4)
52.88	1.7315	6.3	(1,0,-1,8)
53.20	1.7217	9.3	(3,-1,-2,4)
53.31	1.7185	5.9	(3,0,-3,0)
56.30	1.6340	2.4	(0,0,0,9)
56.51	1.6285	14.2	(2,0,-2,7)
56.66	1.6244	29.3	(3,-1,-2,5)
56.77	1.6217	23.9	(3,0,-3,3)
62.01	1.4967	41.8	(2,0,-2,8)
62.40	1.4883	41.8	(4,-2,-2,0)
70.41	1.3372	4.6	(3,-1,-2,8)
70.69	1.3326	3.7	(4,-1,-3,4)
73.13	1.2941	5.1	(1,0,-1,11)
73.67	1.2860	10.4	(4,-1,-3,5)
73.80	1.2840	4.4	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

-1.37807

eV/atom

Energy/atom

-6.42356

eV/atom

Energy above Hull

0.0849

eV/atom

Uncorrected Energy

-5.5630

eV/atom

Volume/atom

10.75

Å³

c/a Ratio

2.4704

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

11.6483

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8130

smaller = more stable mixing

VEC

6.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.433

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.506

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachgfj aaadzrgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041156

Reference Citation

The crystal structure and related material properties of Zn(CoO2)2 were obtained from the Materials Project database (MP-ID: mp-1041156, 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(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95306207
_cell_length_b   5.95306207
_cell_length_c   14.70612000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000075
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(CoO2)2
_chemical_formula_sum   'Zn6 Co12 O24'
_cell_volume   451.34595540
_cell_formula_units_Z   6
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  0.33333300  0.66666700  0.95669900  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.62291800  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.66588700  1.0
  Zn  Zn3  1  0.66666700  0.33333300  0.29083600  1.0
  Zn  Zn4  1  0.00000000  0.00000000  0.99992500  1.0
  Zn  Zn5  1  0.00000000  0.00000000  0.37529800  1.0
  Co  Co6  1  0.83408500  0.16591500  0.83328200  1.0
  Co  Co7  1  0.83408500  0.66817100  0.83328200  1.0
  Co  Co8  1  0.50066500  0.49933500  0.49969900  1.0
  Co  Co9  1  0.33182900  0.16591500  0.83328200  1.0
  Co  Co10  1  0.50066500  0.00132900  0.49969900  1.0
  Co  Co11  1  0.33333300  0.66666700  0.33571700  1.0
  Co  Co12  1  0.33333300  0.66666700  0.71040800  1.0
  Co  Co13  1  0.16646700  0.83353300  0.16707900  1.0
  Co  Co14  1  0.99867100  0.49933500  0.49969900  1.0
  Co  Co15  1  0.16646700  0.33293500  0.16707900  1.0
  Co  Co16  1  0.66706500  0.83353300  0.16707900  1.0
  Co  Co17  1  0.66666700  0.33333300  0.04335400  1.0
  O  O18  1  0.15504200  0.84495800  0.90729800  1.0
  O  O19  1  0.00000000  0.00000000  0.75772400  1.0
  O  O20  1  0.15504200  0.31008400  0.90729800  1.0
  O  O21  1  0.68991600  0.84495800  0.90729800  1.0
  O  O22  1  0.82399000  0.17601000  0.57189900  1.0
  O  O23  1  0.97987300  0.48993600  0.75820800  1.0
  O  O24  1  0.66666700  0.33333300  0.42486900  1.0
  O  O25  1  0.51006400  0.02012700  0.75820800  1.0
  O  O26  1  0.66666700  0.33333300  0.90909000  1.0
  O  O27  1  0.82399000  0.64797900  0.57189900  1.0
  O  O28  1  0.35202100  0.17601000  0.57189900  1.0
  O  O29  1  0.51006400  0.48993600  0.75820800  1.0
  O  O30  1  0.48208200  0.51791800  0.24901800  1.0
  O  O31  1  0.63915600  0.81957800  0.42112600  1.0
  O  O32  1  0.18042200  0.36084400  0.42112600  1.0
  O  O33  1  0.33333300  0.66666700  0.09295300  1.0
  O  O34  1  0.33333300  0.66666700  0.57529100  1.0
  O  O35  1  0.48208200  0.96416400  0.24901800  1.0
  O  O36  1  0.03583600  0.51791800  0.24901800  1.0
  O  O37  1  0.18042200  0.81957800  0.42112600  1.0
  O  O38  1  0.31150500  0.15575300  0.09298800  1.0
  O  O39  1  0.84424700  0.68849500  0.09298800  1.0
  O  O40  1  0.00000000  0.00000000  0.24060100  1.0
  O  O41  1  0.84424700  0.15575300  0.09298800  1.0

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