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ZnCo4O9

Alexandria ALEX

Alex-ID: agm005243098 · Space group: P4/n (#85)

Alexandria Database API

Basic Information

Formula
ZnCo4O9
Alex-ID
agm005243098
Elements
3
Sites
28
Space group
P4/n (#85)
Crystal system
tetragonal
Volume
326.13
ų
Cell a
8.2253
Å
Cell b
8.2253
Å
Cell c
4.8205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCo4O9
Zn
2.00 · 7.1%
Co
8.00 · 28.6%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.3257
eV/atom
Formation energy
-0.9618
eV/atom
Corrected total energy
-175.7237
eV
Raw total energy
-148.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
11.7108
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

AB4C9_4_spg85

Decomposition

ZnCo5O8 CoO8 ZnO

Computed at

2023-05-12 04:35:37.306828

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: agm005243098).

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 agm005243098
data_agm005243098
_cell_length_a     8.22527
_cell_length_b     8.22527
_cell_length_c     4.82054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.13419
_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 0.00000 0.50000 0.90014 1.00000
  Zn2 Zn 0.50000 0.00000 0.09986 1.00000
  Co1 Co 0.71549 0.41161 0.38713 1.00000
  Co2 Co 0.41161 0.28451 0.61287 1.00000
  Co3 Co 0.91161 0.78451 0.38713 1.00000
  Co4 Co 0.21549 0.91161 0.61287 1.00000
  Co5 Co 0.28451 0.58839 0.38713 1.00000
  Co6 Co 0.08839 0.21549 0.38713 1.00000
  Co7 Co 0.78451 0.08839 0.61287 1.00000
  Co8 Co 0.58839 0.71549 0.61287 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  O3 O 0.56721 0.77055 0.94508 1.00000
  O4 O 0.72945 0.06721 0.94508 1.00000
  O5 O 0.27055 0.93279 0.94508 1.00000
  O6 O 0.43279 0.22945 0.94508 1.00000
  O7 O 0.93279 0.72945 0.05492 1.00000
  O8 O 0.77055 0.43279 0.05492 1.00000
  O9 O 0.22945 0.56721 0.05492 1.00000
  O10 O 0.06721 0.27055 0.05492 1.00000
  O11 O 0.20912 0.39442 0.55626 1.00000
  O12 O 0.10558 0.70912 0.55626 1.00000
  O13 O 0.89442 0.29088 0.55626 1.00000
  O14 O 0.79088 0.60558 0.55626 1.00000
  O15 O 0.70912 0.89442 0.44374 1.00000
  O16 O 0.39442 0.79088 0.44374 1.00000
  O17 O 0.60558 0.20912 0.44374 1.00000
  O18 O 0.29088 0.10558 0.44374 1.00000
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