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K2VCoO5

Alexandria ALEX

Alex-ID: agm005151085 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2VCoO5
Alex-ID
agm005151085
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
347.46
ų
Cell a
3.6692
Å
Cell b
7.2036
Å
Cell c
13.5937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2VCoO5
K
4.00 · 22.2%
V
2.00 · 11.1%
Co
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-1.9410
eV/atom
Corrected total energy
-121.4127
eV
Raw total energy
-107.2778
eV

Electronic Structure

Indirect band gap
0.6511
eV
Direct band gap
0.8750
eV
DOS at Fermi level
-0.1500
Total magnetisation
4.0091
μB

Additional Information

Prototype ID

ABC2D5_356_spg36

Decomposition

K5V3O10 K(CoO2)2 Co3O4 K4V2O7

Computed at

2023-01-19 13:54:15.834195

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: agm005151085).

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 agm005151085
data_agm005151085
_cell_length_a     3.66923
_cell_length_b     7.20363
_cell_length_c     13.59368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.75457
_cell_volume       347.45720
_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 0.89943 0.79887 0.91896 1.00000
  K2 K 0.12195 0.24391 0.70093 1.00000
  K3 K 0.10057 0.20113 0.41896 1.00000
  K4 K 0.87805 0.75609 0.20093 1.00000
  V1 V 0.63111 0.26222 0.91374 1.00000
  V2 V 0.36889 0.73778 0.41374 1.00000
  Co1 Co 0.77009 0.54018 0.54356 1.00000
  Co2 Co 0.22991 0.45982 0.04356 1.00000
  O1 O 0.35082 0.70164 0.06305 1.00000
  O2 O 0.71805 0.43610 0.82876 1.00000
  O3 O 0.52578 0.05156 0.84981 1.00000
  O4 O 0.30088 0.60176 0.54637 1.00000
  O5 O 0.88073 0.76147 0.45879 1.00000
  O6 O 0.64918 0.29836 0.56305 1.00000
  O7 O 0.28195 0.56390 0.32876 1.00000
  O8 O 0.47422 0.94844 0.34981 1.00000
  O9 O 0.69912 0.39824 0.04637 1.00000
  O10 O 0.11927 0.23853 0.95879 1.00000
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