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Zn2Co9O13

High-Entropy Materials HEA Traditional Materials TRA

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

Basic Information

Formula
Zn2Co9O13
MP-ID
mp-1045890
Elements
3
Sites
24
Density
5.9953
g/cm³
Volume
240.75
ų
Cell a
5.1715
Å
Cell b
5.1715
Å
Cell c
16.7739
Å
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
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
20.9996
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.087230
μB/ų

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
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.444
Family
O-rich Multi-Component
Matrix Element
O · 0.542

Related Tasks

Related computation task IDs (2)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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