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KVClO2

Alexandria ALEX

Alex-ID: agm005014441 · Space group: P2_1/m (#11)

Basic Information

Formula
KVClO2
Alex-ID
agm005014441
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
221.83
ų
Cell a
3.8435
Å
Cell b
7.3328
Å
Cell c
8.0684
Å
α angle
102.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVClO2
K
2.00 · 20.0%
V
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-2.2963
eV/atom
Corrected total energy
-65.7452
eV
Raw total energy
-59.5720
eV

Electronic Structure

Indirect band gap
2.2781
eV
Direct band gap
2.3683
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD2_1714_spg11

Decomposition

KCl VO2

Computed at

2022-07-04 21:08:05.558385

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: agm005014441).

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 agm005014441
data_agm005014441
_cell_length_a     3.84346
_cell_length_b     7.33283
_cell_length_c     8.06835
_cell_angle_alpha  102.70024
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.83043
_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 0.75000 0.25447 0.61693 1.00000
  K2 K 0.25000 0.74553 0.38307 1.00000
  V1 V 0.25000 0.91980 0.85649 1.00000
  V2 V 0.75000 0.08020 0.14351 1.00000
  Cl1 Cl 0.75000 0.40538 0.26890 1.00000
  Cl2 Cl 0.25000 0.59462 0.73110 1.00000
  O1 O 0.75000 0.91063 0.92349 1.00000
  O2 O 0.25000 0.08937 0.07651 1.00000
  O3 O 0.25000 0.02765 0.69318 1.00000
  O4 O 0.75000 0.97235 0.30682 1.00000
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