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Zn(CoO2)2

Alexandria ALEX

Alex-ID: agm005232772 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Zn(CoO2)2
Alex-ID
agm005232772
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
304.28
ų
Cell a
4.9789
Å
Cell b
5.9600
Å
Cell c
10.2541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CoO2)2
Zn
4.00 · 14.3%
Co
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
-1.2852
eV/atom
Corrected total energy
-177.4201
eV
Raw total energy
-151.1914
eV

Electronic Structure

Indirect band gap
0.3647
eV
Direct band gap
0.5057
eV
DOS at Fermi level
-0.1477
Total magnetisation
23.9985
μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

ZnCo5O8 CoO8 ZnO

Computed at

2023-05-12 00:09:37.760071

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232772).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005232772
data_agm005232772
_cell_length_a     4.97888
_cell_length_b     5.95999
_cell_length_c     10.25407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.28028
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.36084 0.00000 0.50000 1.00000
  Zn2 Zn 0.63916 0.50000 0.00000 1.00000
  Zn3 Zn 0.98126 0.00000 0.00000 1.00000
  Zn4 Zn 0.01874 0.50000 0.50000 1.00000
  Co1 Co 0.99706 0.50000 0.23537 1.00000
  Co2 Co 0.99706 0.50000 0.76463 1.00000
  Co3 Co 0.00294 0.00000 0.26463 1.00000
  Co4 Co 0.00294 0.00000 0.73537 1.00000
  Co5 Co 0.50000 0.25000 0.25000 1.00000
  Co6 Co 0.50000 0.75000 0.75000 1.00000
  Co7 Co 0.50000 0.75000 0.25000 1.00000
  Co8 Co 0.50000 0.25000 0.75000 1.00000
  O1 O 0.35216 0.50000 0.15593 1.00000
  O2 O 0.35216 0.50000 0.84407 1.00000
  O3 O 0.64784 0.00000 0.34407 1.00000
  O4 O 0.64784 0.00000 0.65593 1.00000
  O5 O 0.72275 0.50000 0.35646 1.00000
  O6 O 0.72275 0.50000 0.64354 1.00000
  O7 O 0.27725 0.00000 0.14354 1.00000
  O8 O 0.27725 0.00000 0.85646 1.00000
  O9 O 0.19117 0.24708 0.36389 1.00000
  O10 O 0.19117 0.75292 0.63611 1.00000
  O11 O 0.80883 0.74708 0.13611 1.00000
  O12 O 0.80883 0.25292 0.86389 1.00000
  O13 O 0.80883 0.25292 0.13611 1.00000
  O14 O 0.80883 0.74708 0.86389 1.00000
  O15 O 0.19117 0.75292 0.36389 1.00000
  O16 O 0.19117 0.24708 0.63611 1.00000
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