Zn2Co9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045890 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Zn2Co9O13

MP-ID

mp-1045890

Elements

Sites

Density

5.9953

g/cm³

Volume

240.75

Å³

Cell a

5.1715

Cell b

5.1715

Cell c

16.7739

α Angle

81.66

β Angle

81.66

γ Angle

32.88

Space Group

C2/m

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
10.67	8.2904	7.0	(0,0,2)
22.34	3.9787	1.1	(1,1,3)
22.42	3.9655	2.1	(1,1,-2)
25.96	3.4318	2.0	(1,1,4)
26.06	3.4200	3.5	(1,1,-3)
30.16	2.9627	4.2	(1,1,5)
30.27	2.9529	19.7	(1,1,-4)
31.90	2.8050	8.3	(1,0,0)
33.27	2.6927	20.6	(1,0,2)
34.19	2.6228	33.2	(1,0,-2)
34.77	2.5801	100.0	(1,1,6)
34.88	2.5722	90.4	(1,1,-5)
35.25	2.5462	34.9	(1,0,3)
36.22	2.4800	56.7	(2,2,1)
36.55	2.4588	39.6	(1,0,-3)
36.62	2.4540	5.0	(2,2,2)
36.66	2.4515	4.0	(2,2,0)
37.95	2.3712	12.4	(1,0,4)
39.56	2.2778	4.4	(1,0,-4)
39.68	2.2717	9.7	(1,1,7)
39.79	2.2653	22.1	(1,1,-6)
41.41	2.1807	4.4	(2,1,0)
41.75	2.1633	19.8	(2,1,2)
42.35	2.1344	38.1	(2,1,-1)

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Energy Properties

Formation Energy/atom

-1.22173

eV/atom

Energy/atom

-6.68189

eV/atom

Energy above Hull

0.1862

eV/atom

Uncorrected Energy

-5.6955

eV/atom

Volume/atom

10.03

Å³

c/a Ratio

3.2435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.087230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

17.0516

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8004

smaller = more stable mixing

VEC

6.542

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.332

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.444

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachnfn aaaecdja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045890

Reference Citation

The crystal structure and related material properties of Zn2Co9O13 were obtained from the Materials Project database (MP-ID: mp-1045890, 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_Zn2Co9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17148885
_cell_length_b   5.17148885
_cell_length_c   16.77386049
_cell_angle_alpha   81.65832548
_cell_angle_beta   81.65832548
_cell_angle_gamma   32.88187532
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Co9O13
_chemical_formula_sum   'Zn2 Co9 O13'
_cell_volume   240.74934235
_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  0.79318500  0.79318500  0.23254500  1.0
  Zn  Zn1  1  0.20681500  0.20681500  0.76745500  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.35824400  0.35824400  0.04064500  1.0
  Co  Co4  1  0.64175600  0.64175600  0.95935500  1.0
  Co  Co5  1  0.24881000  0.24881000  0.41718000  1.0
  Co  Co6  1  0.75119000  0.75119000  0.58282000  1.0
  Co  Co7  1  0.07247300  0.07247300  0.12782000  1.0
  Co  Co8  1  0.92752700  0.92752700  0.87218000  1.0
  Co  Co9  1  0.00793700  0.00793700  0.32958900  1.0
  Co  Co10  1  0.99206300  0.99206300  0.67041100  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.14370700  0.14370700  0.22300900  1.0
  O  O13  1  0.85629300  0.85629300  0.77699100  1.0
  O  O14  1  0.70150400  0.70150400  0.07053900  1.0
  O  O15  1  0.29849600  0.29849600  0.92946100  1.0
  O  O16  1  0.42939200  0.42939200  0.14402900  1.0
  O  O17  1  0.57060800  0.57060800  0.85597100  1.0
  O  O18  1  0.36827000  0.36827000  0.30828900  1.0
  O  O19  1  0.63173000  0.63173000  0.69171100  1.0
  O  O20  1  0.60981900  0.60981900  0.39056600  1.0
  O  O21  1  0.39018100  0.39018100  0.60943400  1.0
  O  O22  1  0.87766600  0.87766600  0.46494600  1.0
  O  O23  1  0.12233400  0.12233400  0.53505400  1.0

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