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Zn(CoO2)4

Alexandria ALEX

Alex-ID: agm005227822 · Space group: R-3m (#166)

Basic Information

Formula
Zn(CoO2)4
Alex-ID
agm005227822
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.52
ų
Cell a
5.9462
Å
Cell b
5.9462
Å
Cell c
5.9462
Å
α angle
57.04
°
β angle
57.04
°
γ angle
57.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CoO2)4
Zn
1.00 · 7.7%
Co
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-1.2441
eV/atom
Corrected total energy
-85.6117
eV
Raw total energy
-72.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
2.1222
Total magnetisation
3.2724
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

ZnCo5O8 CoO8 ZnO

Computed at

2023-05-06 13:59:41.518569

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: agm005227822).

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 agm005227822
data_agm005227822
_cell_length_a     5.94625
_cell_length_b     5.94625
_cell_length_c     5.94625
_cell_angle_alpha  57.04031
_cell_angle_beta   57.04031
_cell_angle_gamma  57.04031
_cell_volume       138.52311
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Co4 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75824 0.75824 0.27888 1.00000
  O2 O 0.72112 0.24176 0.24176 1.00000
  O3 O 0.24176 0.24176 0.72112 1.00000
  O4 O 0.24176 0.72112 0.24176 1.00000
  O5 O 0.27322 0.27322 0.27322 1.00000
  O6 O 0.72678 0.72678 0.72678 1.00000
  O7 O 0.75824 0.27888 0.75824 1.00000
  O8 O 0.27888 0.75824 0.75824 1.00000
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