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CoAsBrO2

Alexandria ALEX

Alex-ID: agm002363790 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CoAsBrO2
Alex-ID
agm002363790
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
164.43
ų
Cell a
3.8098
Å
Cell b
6.0963
Å
Cell c
7.2985
Å
α angle
104.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAsBrO2
As
2.00 · 20.0%
Co
2.00 · 20.0%
O
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-1.1234
eV/atom
Corrected total energy
-57.9594
eV
Raw total energy
-51.4022
eV

Electronic Structure

Indirect band gap
1.1977
eV
Direct band gap
1.3465
eV
DOS at Fermi level
-0.0004
Total magnetisation
6.0003
μB

Additional Information

Prototype ID

ABCD2_1_spg11

Decomposition

Co2As3Br3O5 CoO

Computed at

2019-02-15 08:38:54

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: agm002363790).

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 agm002363790
data_agm002363790
_cell_length_a     3.80975
_cell_length_b     6.09632
_cell_length_c     7.29852
_cell_angle_alpha  104.05969
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.43360
_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
  As1 As 0.25000 0.35668 0.59791 1.00000
  As2 As 0.75000 0.64332 0.40209 1.00000
  Co1 Co 0.75000 0.70078 0.98185 1.00000
  Co2 Co 0.25000 0.29922 0.01815 1.00000
  O1 O 0.25000 0.52787 0.85021 1.00000
  O2 O 0.75000 0.47213 0.14979 1.00000
  O3 O 0.75000 0.45038 0.57136 1.00000
  O4 O 0.25000 0.54962 0.42864 1.00000
  Br1 Br 0.25000 0.96592 0.19104 1.00000
  Br2 Br 0.75000 0.03408 0.80896 1.00000
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