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Zn2CoSeO6

Alexandria ALEX

Alex-ID: agm004975475 · Space group: C2/c (#15)

Basic Information

Formula
Zn2CoSeO6
Alex-ID
agm004975475
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.51
ų
Cell a
5.1367
Å
Cell b
6.5999
Å
Cell c
6.5999
Å
α angle
84.50
°
β angle
84.03
°
γ angle
84.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CoSeO6
Zn
4.00 · 20.0%
Co
2.00 · 10.0%
Se
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-1.3534
eV/atom
Corrected total energy
-112.9087
eV
Raw total energy
-100.7333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.5320
Total magnetisation
0.0083
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

ZnCo5O8 ZnSeO3 ZnSeO4 ZnO

Computed at

2022-07-29 14:14:37.096617

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: agm004975475).

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 agm004975475
data_agm004975475
_cell_length_a     5.13667
_cell_length_b     6.59995
_cell_length_c     6.59995
_cell_angle_alpha  84.50368
_cell_angle_beta   84.02732
_cell_angle_gamma  84.02732
_cell_volume       220.50906
_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 0.18970 0.79332 0.59067 1.00000
  Zn2 Zn 0.31030 0.40933 0.20668 1.00000
  Zn3 Zn 0.81030 0.20668 0.40933 1.00000
  Zn4 Zn 0.68970 0.59067 0.79332 1.00000
  Co1 Co 0.25000 0.91751 0.08249 1.00000
  Co2 Co 0.75000 0.08249 0.91751 1.00000
  Se1 Se 0.25000 0.26798 0.73202 1.00000
  Se2 Se 0.75000 0.73202 0.26798 1.00000
  O1 O 0.09828 0.97092 0.81957 1.00000
  O2 O 0.40172 0.18043 0.02908 1.00000
  O3 O 0.90172 0.02908 0.18043 1.00000
  O4 O 0.59828 0.81957 0.97092 1.00000
  O5 O 0.39882 0.86885 0.33785 1.00000
  O6 O 0.10118 0.66215 0.13115 1.00000
  O7 O 0.60118 0.13115 0.66215 1.00000
  O8 O 0.89882 0.33785 0.86885 1.00000
  O9 O 0.84220 0.72275 0.52637 1.00000
  O10 O 0.65780 0.47363 0.27725 1.00000
  O11 O 0.15780 0.27725 0.47363 1.00000
  O12 O 0.34220 0.52637 0.72275 1.00000
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