Navigation

HEAS Data Platform · Materials Science Database

CoAsO4

Alexandria ALEX

Alex-ID: agm005754497 · Space group: C2/m (#12)

Basic Information

Formula
CoAsO4
Alex-ID
agm005754497
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.55
ų
Cell a
2.8663
Å
Cell b
4.9079
Å
Cell c
5.9668
Å
α angle
114.69
°
β angle
103.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAsO4
Co
1.00 · 16.7%
As
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.4979
eV/atom
Corrected total energy
-40.5938
eV
Raw total energy
-35.9106
eV

Electronic Structure

Indirect band gap
2.2689
eV
Direct band gap
2.4491
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0365
μB

Additional Information

Prototype ID

ABC4_1490_spg12

Decomposition

Co3O4 CoO8 Co(AsO3)2

Computed at

2023-07-30 21:31:33.910901

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: agm005754497).

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 agm005754497
data_agm005754497
_cell_length_a     2.86632
_cell_length_b     4.90794
_cell_length_c     5.96681
_cell_angle_alpha  114.69245
_cell_angle_beta   103.89766
_cell_angle_gamma  90.00001
_cell_volume       73.55117
_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 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  O1 O 0.90411 0.23925 0.80823 1.00000
  O2 O 0.09589 0.76075 0.19177 1.00000
  O3 O 0.41028 0.73141 0.82055 1.00000
  O4 O 0.58972 0.26859 0.17945 1.00000
Get direct link