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K2V2Co(BrO3)2

Alexandria ALEX

Alex-ID: agm010707192 · Space group: Cmm2 (#35)

Basic Information

Formula
K2V2Co(BrO3)2
Alex-ID
agm010707192
Elements
5
Sites
13
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
281.26
ų
Cell a
9.0882
Å
Cell b
9.0882
Å
Cell c
5.6739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2V2Co(BrO3)2
K
2.00 · 15.4%
V
2.00 · 15.4%
Co
1.00 · 7.7%
Br
2.00 · 15.4%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-1.9802
eV/atom
Corrected total energy
-86.4030
eV
Raw total energy
-76.9512
eV

Electronic Structure

Indirect band gap
1.6646
eV
Direct band gap
1.9626
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9635
μB

Additional Information

Prototype ID

AB2C2D2E6_6_spg8

Decomposition

V4O9 KBr3 V2Co2O7 K3V5O14 KBr

Computed at

2024-05-05 03:09:18.422534

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: agm010707192).

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 agm010707192
data_agm010707192
_cell_length_a     9.08820
_cell_length_b     9.08820
_cell_length_c     5.67389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11871
_cell_volume       281.25695
_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 0.13317 0.86683 0.15591 1.00000
  K2 K 0.86683 0.13317 0.15591 1.00000
  V1 V 0.29883 0.70117 0.63108 1.00000
  V2 V 0.70117 0.29883 0.63108 1.00000
  Co1 Co 0.50000 0.50000 0.65024 1.00000
  Br1 Br 0.50000 0.50000 0.07680 1.00000
  Br2 Br 0.00000 0.00000 0.62100 1.00000
  O1 O 0.28901 0.71099 0.92048 1.00000
  O2 O 0.71099 0.28901 0.92048 1.00000
  O3 O 0.00000 0.50000 0.50124 1.00000
  O4 O 0.50000 0.00000 0.50124 1.00000
  O5 O 0.60617 0.39383 0.55081 1.00000
  O6 O 0.39383 0.60617 0.55081 1.00000
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