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Co(AsO2)2

Alexandria ALEX

Alex-ID: agm005246793 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula
Co(AsO2)2
Alex-ID
agm005246793
Elements
3
Sites
28
Space group
P4_2/mbc (#135)
Crystal system
tetragonal
Volume
416.83
ų
Cell a
8.5053
Å
Cell b
8.5053
Å
Cell c
5.7622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(AsO2)2
Co
4.00 · 14.3%
As
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.5490
eV/atom
Corrected total energy
-188.3935
eV
Raw total energy
-169.6608
eV

Electronic Structure

Indirect band gap
1.4061
eV
Direct band gap
1.4061
eV
DOS at Fermi level
-0.0001
Total magnetisation
12.0001
μB

Additional Information

Prototype ID

AB2C4_182_spg135

Decomposition

Co2As2O5 As2O3

Computed at

2023-05-11 22:52:11.217082

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: agm005246793).

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 agm005246793
data_agm005246793
_cell_length_a     8.50526
_cell_length_b     8.50526
_cell_length_c     5.76216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.83147
_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
  Co1 Co 0.00000 0.50000 0.25000 1.00000
  Co2 Co 0.50000 0.00000 0.75000 1.00000
  Co3 Co 0.00000 0.50000 0.75000 1.00000
  Co4 Co 0.50000 0.00000 0.25000 1.00000
  As1 As 0.18981 0.16981 0.00000 1.00000
  As2 As 0.83019 0.18981 0.50000 1.00000
  As3 As 0.81019 0.83019 0.00000 1.00000
  As4 As 0.16981 0.81019 0.50000 1.00000
  As5 As 0.68981 0.33019 0.00000 1.00000
  As6 As 0.31019 0.66981 0.00000 1.00000
  As7 As 0.66981 0.68981 0.50000 1.00000
  As8 As 0.33019 0.31019 0.50000 1.00000
  O1 O 0.18740 0.31260 0.25000 1.00000
  O2 O 0.68740 0.18740 0.75000 1.00000
  O3 O 0.81260 0.68740 0.25000 1.00000
  O4 O 0.31260 0.81260 0.75000 1.00000
  O5 O 0.81260 0.68740 0.75000 1.00000
  O6 O 0.31260 0.81260 0.25000 1.00000
  O7 O 0.18740 0.31260 0.75000 1.00000
  O8 O 0.68740 0.18740 0.25000 1.00000
  O9 O 0.10440 0.63402 0.00000 1.00000
  O10 O 0.36598 0.10440 0.50000 1.00000
  O11 O 0.89560 0.36598 0.00000 1.00000
  O12 O 0.63402 0.89560 0.50000 1.00000
  O13 O 0.60440 0.86598 0.00000 1.00000
  O14 O 0.39560 0.13402 0.00000 1.00000
  O15 O 0.13402 0.60440 0.50000 1.00000
  O16 O 0.86598 0.39560 0.50000 1.00000
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