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ZnCo2O5

Alexandria ALEX

Alex-ID: agm005519085 · Space group: P-1 (#2)

Basic Information

Formula
ZnCo2O5
Alex-ID
agm005519085
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.44
ų
Cell a
3.1332
Å
Cell b
4.9885
Å
Cell c
11.5314
Å
α angle
88.74
°
β angle
91.90
°
γ angle
85.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCo2O5
Zn
2.00 · 12.5%
Co
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2116
eV/atom
Formation energy
-1.1378
eV/atom
Corrected total energy
-98.8385
eV
Raw total energy
-84.3196
eV

Electronic Structure

Indirect band gap
0.3243
eV
Direct band gap
0.3364
eV
DOS at Fermi level
0.4539
Total magnetisation
11.9900
μB

Additional Information

Prototype ID

AB2C5_262_spg1

Decomposition

ZnCo5O8 CoO8 ZnO

Computed at

2023-07-26 18:08:55

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: agm005519085).

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 agm005519085
data_agm005519085
_cell_length_a     3.13317
_cell_length_b     4.98855
_cell_length_c     11.53136
_cell_angle_alpha  88.73919
_cell_angle_beta   91.90394
_cell_angle_gamma  85.17729
_cell_volume       179.44201
_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 0.67764 0.89315 0.27111 1.00000
  Zn2 Zn 0.32241 0.10685 0.72891 1.00000
  Co1 Co 0.25408 0.43288 0.10432 1.00000
  Co2 Co 0.74586 0.56711 0.89572 1.00000
  Co3 Co 0.74821 0.57239 0.60244 1.00000
  Co4 Co 0.25185 0.42761 0.39757 1.00000
  O1 O 0.78369 0.38072 0.74805 1.00000
  O2 O 0.21634 0.61929 0.25197 1.00000
  O3 O 0.77467 0.65509 0.05471 1.00000
  O4 O 0.22522 0.34489 0.94533 1.00000
  O5 O 0.70374 0.63856 0.43736 1.00000
  O6 O 0.29632 0.36142 0.56264 1.00000
  O7 O 0.14365 0.11740 0.35437 1.00000
  O8 O 0.85640 0.88260 0.64563 1.00000
  O9 O 0.36324 0.81529 0.84940 1.00000
  O10 O 0.63675 0.18474 0.15063 1.00000
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