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KCo(AsO3)2

Alexandria ALEX

Alex-ID: agm004973408 · Space group: C2/c (#15)

Basic Information

Formula
KCo(AsO3)2
Alex-ID
agm004973408
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.32
ų
Cell a
6.0189
Å
Cell b
8.1006
Å
Cell c
8.1006
Å
α angle
72.62
°
β angle
57.57
°
γ angle
57.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCo(AsO3)2
K
2.00 · 10.0%
Co
2.00 · 10.0%
As
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-1.6451
eV/atom
Corrected total energy
-127.4497
eV
Raw total energy
-115.2742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
3.4630
Total magnetisation
5.8677
μB

Additional Information

Prototype ID

ABC2D6_395_spg15

Decomposition

Co3(AsO4)2 K2CoAs2O7 Co(AsO3)2 As2O3

Computed at

2022-07-30 15:07:20.144224

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: agm004973408).

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 agm004973408
data_agm004973408
_cell_length_a     6.01895
_cell_length_b     8.10063
_cell_length_c     8.10063
_cell_angle_alpha  72.62080
_cell_angle_beta   57.56587
_cell_angle_gamma  57.56587
_cell_volume       281.31953
_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
  K1 K 0.25000 0.70616 0.29384 1.00000
  K2 K 0.75000 0.29384 0.70616 1.00000
  Co1 Co 0.25000 0.09525 0.90475 1.00000
  Co2 Co 0.75000 0.90475 0.09525 1.00000
  As1 As 0.37777 0.80216 0.61959 1.00000
  As2 As 0.12223 0.38041 0.19784 1.00000
  As3 As 0.62223 0.19784 0.38041 1.00000
  As4 As 0.87777 0.61959 0.80216 1.00000
  O1 O 0.11320 0.96060 0.81771 1.00000
  O2 O 0.38680 0.18229 0.03940 1.00000
  O3 O 0.88680 0.03940 0.18229 1.00000
  O4 O 0.61320 0.81771 0.96060 1.00000
  O5 O 0.41584 0.91612 0.39598 1.00000
  O6 O 0.08416 0.60402 0.08388 1.00000
  O7 O 0.58416 0.08388 0.60402 1.00000
  O8 O 0.91584 0.39598 0.91612 1.00000
  O9 O 0.23074 0.63536 0.65593 1.00000
  O10 O 0.26926 0.34407 0.36464 1.00000
  O11 O 0.76926 0.36464 0.34407 1.00000
  O12 O 0.73074 0.65593 0.63536 1.00000
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