ZnCo2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1049210 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

ZnCo2O5

MP-ID

mp-1049210

Elements

Sites

Density

4.8854

g/cm³

Volume

178.97

Å³

Cell a

3.2111

Cell b

4.8693

Cell c

11.4463

α Angle

89.60

β Angle

90.00

γ Angle

90.10

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

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
15.48	5.7230	31.9	(0,0,2)
18.22	4.8692	82.6	(0,1,0)
19.76	4.4920	2.7	(0,1,1)
19.87	4.4694	3.2	(0,1,-1)
23.91	3.7214	100.0	(0,1,2)
24.08	3.6958	94.0	(0,1,-2)
28.88	3.0918	7.0	(1,0,-1)
28.88	3.0918	6.8	(1,0,1)
29.64	3.0135	52.0	(0,1,3)
29.85	2.9930	53.5	(0,1,-3)
31.26	2.8615	10.8	(0,0,4)
33.40	2.6828	76.1	(1,-1,0)
33.45	2.6786	78.0	(1,1,0)
34.30	2.6142	42.2	(1,-1,-1)
34.35	2.6104	41.5	(1,1,1)
34.36	2.6098	40.6	(1,-1,1)
34.42	2.6059	40.7	(1,1,-1)
36.30	2.4746	39.6	(0,1,4)
36.53	2.4595	36.0	(0,1,-4)
36.58	2.4568	80.6	(1,0,-3)
36.58	2.4568	80.6	(1,0,3)
36.92	2.4346	38.4	(0,2,0)
37.72	2.3847	20.1	(0,2,1)
37.83	2.3779	20.0	(0,2,-1)

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Energy Properties

Formation Energy/atom

-1.03855

eV/atom

Energy/atom

-6.07185

eV/atom

Energy above Hull

0.2415

eV/atom

Uncorrected Energy

-5.2330

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

3.5646

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

12.6945

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.623%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7951

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.332

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.439

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaachscs aaaeakgd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1049210

Reference Citation

The crystal structure and related material properties of ZnCo2O5 were obtained from the Materials Project database (MP-ID: mp-1049210, 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_ZnCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21114417
_cell_length_b   4.86933346
_cell_length_c   11.44627464
_cell_angle_alpha   89.59848595
_cell_angle_beta   90.00143350
_cell_angle_gamma   90.09716956
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCo2O5
_chemical_formula_sum   'Zn2 Co4 O10'
_cell_volume   178.97080631
_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  0.75016100  0.89341800  0.24982700  1.0
  Zn  Zn1  1  0.24962200  0.10619300  0.74791300  1.0
  Co  Co2  1  0.24864800  0.42020200  0.10091900  1.0
  Co  Co3  1  0.75159300  0.58028800  0.89865900  1.0
  Co  Co4  1  0.75119200  0.57879100  0.60062300  1.0
  Co  Co5  1  0.24941600  0.42059200  0.40068500  1.0
  O  O6  1  0.74924200  0.41250800  0.75018900  1.0
  O  O7  1  0.24993300  0.58882200  0.25058200  1.0
  O  O8  1  0.75187000  0.61753000  0.06356500  1.0
  O  O9  1  0.24911100  0.38240900  0.93553700  1.0
  O  O10  1  0.75082800  0.62047000  0.43618700  1.0
  O  O11  1  0.24920300  0.37767400  0.56601400  1.0
  O  O12  1  0.25076300  0.08513500  0.35988600  1.0
  O  O13  1  0.74966200  0.91588200  0.64011100  1.0
  O  O14  1  0.74829900  0.91689100  0.85546300  1.0
  O  O15  1  0.25044800  0.08319300  0.14383800  1.0

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