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KTbV2O6

Alexandria ALEX

Alex-ID: agm004945643 · Space group: C2/c (#15)

Basic Information

Formula
KTbV2O6
Alex-ID
agm004945643
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.31
ų
Cell a
7.3604
Å
Cell b
7.3604
Å
Cell c
6.0568
Å
α angle
100.85
°
β angle
100.85
°
γ angle
86.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTbV2O6
K
2.00 · 10.0%
Tb
2.00 · 10.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-2.8086
eV/atom
Corrected total energy
-163.6143
eV
Raw total energy
-148.4588
eV

Electronic Structure

Indirect band gap
1.3489
eV
Direct band gap
1.3850
eV
DOS at Fermi level
-0.0010
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

K3TbV2O8 TbVO3 TbVO4 V2O3

Computed at

2022-07-30 15:01:50.309752

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: agm004945643).

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 agm004945643
data_agm004945643
_cell_length_a     7.36037
_cell_length_b     7.36037
_cell_length_c     6.05682
_cell_angle_alpha  100.85492
_cell_angle_beta   100.85492
_cell_angle_gamma  86.12099
_cell_volume       316.31446
_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 0.18022 0.81978 0.25000 1.00000
  K2 K 0.81978 0.18022 0.75000 1.00000
  Tb1 Tb 0.59791 0.40209 0.25000 1.00000
  Tb2 Tb 0.40209 0.59791 0.75000 1.00000
  V1 V 0.30220 0.12314 0.78857 1.00000
  V2 V 0.87686 0.69780 0.71143 1.00000
  V3 V 0.69780 0.87686 0.21143 1.00000
  V4 V 0.12314 0.30220 0.28857 1.00000
  O1 O 0.89598 0.38688 0.20638 1.00000
  O2 O 0.61312 0.10402 0.29362 1.00000
  O3 O 0.10402 0.61312 0.79362 1.00000
  O4 O 0.38688 0.89598 0.70638 1.00000
  O5 O 0.17413 0.14223 0.02735 1.00000
  O6 O 0.85777 0.82587 0.47265 1.00000
  O7 O 0.82587 0.85777 0.97265 1.00000
  O8 O 0.14223 0.17413 0.52735 1.00000
  O9 O 0.31428 0.46309 0.37467 1.00000
  O10 O 0.53691 0.68572 0.12533 1.00000
  O11 O 0.68572 0.53691 0.62533 1.00000
  O12 O 0.46309 0.31428 0.87467 1.00000
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