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K2TiVO5

Alexandria ALEX

Alex-ID: agm005149794 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2TiVO5
Alex-ID
agm005149794
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
261.02
ų
Cell a
3.1684
Å
Cell b
6.5014
Å
Cell c
13.0654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiVO5
K
4.00 · 22.2%
Ti
2.00 · 11.1%
V
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-2.6369
eV/atom
Corrected total energy
-135.4815
eV
Raw total energy
-125.0945
eV

Electronic Structure

Indirect band gap
1.8641
eV
Direct band gap
1.9472
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_360_spg36

Decomposition

K4V2O7 K2Ti2O5 V2O3

Computed at

2023-01-25 23:57:42.999580

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: agm005149794).

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 agm005149794
data_agm005149794
_cell_length_a     3.16839
_cell_length_b     6.50139
_cell_length_c     13.06539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.10325
_cell_volume       261.02097
_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 0.82734 0.65469 0.79206 1.00000
  K2 K 0.07561 0.15123 0.67368 1.00000
  K3 K 0.17266 0.34531 0.29206 1.00000
  K4 K 0.92439 0.84877 0.17368 1.00000
  Ti1 Ti 0.77060 0.54119 0.52703 1.00000
  Ti2 Ti 0.22940 0.45881 0.02703 1.00000
  V1 V 0.52713 0.05426 0.94457 1.00000
  V2 V 0.47287 0.94574 0.44457 1.00000
  O1 O 0.36851 0.73702 0.99551 1.00000
  O2 O 0.68429 0.36857 0.92998 1.00000
  O3 O 0.49508 0.99016 0.81726 1.00000
  O4 O 0.27386 0.54772 0.62205 1.00000
  O5 O 0.94717 0.89435 0.52183 1.00000
  O6 O 0.63149 0.26298 0.49551 1.00000
  O7 O 0.31571 0.63143 0.42998 1.00000
  O8 O 0.50492 0.00984 0.31726 1.00000
  O9 O 0.72614 0.45228 0.12205 1.00000
  O10 O 0.05283 0.10565 0.02183 1.00000
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