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ZnCoO2

Alexandria ALEX

Alex-ID: agm005268740 · Space group: P-1 (#2)

Basic Information

Formula
ZnCoO2
Alex-ID
agm005268740
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.60
ų
Cell a
3.0350
Å
Cell b
8.0261
Å
Cell c
8.2791
Å
α angle
90.60
°
β angle
95.69
°
γ angle
91.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCoO2
Zn
4.00 · 25.0%
Co
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-1.3987
eV/atom
Corrected total energy
-95.6523
eV
Raw total energy
-82.5379
eV

Electronic Structure

Indirect band gap
0.5898
eV
Direct band gap
0.5898
eV
DOS at Fermi level
-0.0891
Total magnetisation
11.9411
μB

Additional Information

Prototype ID

ABC2_6995_spg2

Decomposition

ZnCoO2

Computed at

2023-05-07 09:03:34.489060

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: agm005268740).

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 agm005268740
data_agm005268740
_cell_length_a     3.03496
_cell_length_b     8.02606
_cell_length_c     8.27908
_cell_angle_alpha  90.59861
_cell_angle_beta   95.68641
_cell_angle_gamma  91.39185
_cell_volume       200.59983
_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 0.86151 0.58109 0.23670 1.00000
  Zn2 Zn 0.13849 0.41891 0.76330 1.00000
  Zn3 Zn 0.25241 0.23888 0.38953 1.00000
  Zn4 Zn 0.74759 0.76112 0.61047 1.00000
  Co1 Co 0.47531 0.75575 0.92664 1.00000
  Co2 Co 0.21763 0.91140 0.27566 1.00000
  Co3 Co 0.78237 0.08860 0.72434 1.00000
  Co4 Co 0.52469 0.24425 0.07336 1.00000
  O1 O 0.98218 0.23984 0.92299 1.00000
  O2 O 0.28816 0.90157 0.73110 1.00000
  O3 O 0.71184 0.09843 0.26890 1.00000
  O4 O 0.01782 0.76016 0.07701 1.00000
  O5 O 0.65304 0.57927 0.76322 1.00000
  O6 O 0.72778 0.77003 0.38161 1.00000
  O7 O 0.34696 0.42073 0.23678 1.00000
  O8 O 0.27222 0.22997 0.61839 1.00000
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