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KAcV2O6

Alexandria ALEX

Alex-ID: agm004945641 · Space group: C2/c (#15)

Basic Information

Formula
KAcV2O6
Alex-ID
agm004945641
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
356.80
ų
Cell a
7.7339
Å
Cell b
7.7339
Å
Cell c
6.1583
Å
α angle
100.19
°
β angle
100.19
°
γ angle
88.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAcV2O6
K
2.00 · 10.0%
Ac
2.00 · 10.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-2.7656
eV/atom
Corrected total energy
-161.7062
eV
Raw total energy
-146.5507
eV

Electronic Structure

Indirect band gap
1.4029
eV
Direct band gap
1.4234
eV
DOS at Fermi level
-0.0003
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

K4V2O7 AcVO3 AcVO4 V2O3

Computed at

2022-07-30 15:26:39.891077

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: agm004945641).

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 agm004945641
data_agm004945641
_cell_length_a     7.73385
_cell_length_b     7.73385
_cell_length_c     6.15830
_cell_angle_alpha  100.19423
_cell_angle_beta   100.19423
_cell_angle_gamma  88.48471
_cell_volume       356.80074
_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 0.16220 0.83780 0.25000 1.00000
  K2 K 0.83780 0.16220 0.75000 1.00000
  Ac1 Ac 0.61452 0.38548 0.25000 1.00000
  Ac2 Ac 0.38548 0.61452 0.75000 1.00000
  V1 V 0.29442 0.13143 0.76965 1.00000
  V2 V 0.86857 0.70558 0.73035 1.00000
  V3 V 0.70558 0.86857 0.23035 1.00000
  V4 V 0.13143 0.29442 0.26965 1.00000
  O1 O 0.91579 0.36164 0.17961 1.00000
  O2 O 0.63836 0.08421 0.32039 1.00000
  O3 O 0.08421 0.63836 0.82039 1.00000
  O4 O 0.36164 0.91579 0.67961 1.00000
  O5 O 0.18777 0.13866 0.02176 1.00000
  O6 O 0.86134 0.81223 0.47824 1.00000
  O7 O 0.81223 0.86134 0.97824 1.00000
  O8 O 0.13866 0.18777 0.52176 1.00000
  O9 O 0.30808 0.45567 0.35702 1.00000
  O10 O 0.54433 0.69192 0.14298 1.00000
  O11 O 0.69192 0.54433 0.64298 1.00000
  O12 O 0.45567 0.30808 0.85702 1.00000
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