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KTb2Ti2NbO10

Alexandria ALEX

Alex-ID: agm011117331 · Space group: P1 (#1)

Basic Information

Formula
KTb2Ti2NbO10
Alex-ID
agm011117331
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
234.95
ų
Cell a
3.8077
Å
Cell b
3.9595
Å
Cell c
15.7104
Å
α angle
93.18
°
β angle
96.54
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTb2Ti2NbO10
K
1.00 · 6.3%
Tb
2.00 · 12.5%
Ti
2.00 · 12.5%
Nb
1.00 · 6.3%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-3.4068
eV/atom
Corrected total energy
-140.3173
eV
Raw total energy
-133.2944
eV

Electronic Structure

Indirect band gap
2.1239
eV
Direct band gap
2.4993
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E10_5_spg8

Decomposition

KTbTi2O6 TbNbO4

Computed at

2024-07-19 08:30:09.604312

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: agm011117331).

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 agm011117331
data_agm011117331
_cell_length_a     3.80773
_cell_length_b     3.95951
_cell_length_c     15.71039
_cell_angle_alpha  93.17597
_cell_angle_beta   96.53878
_cell_angle_gamma  90.00953
_cell_volume       234.95433
_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 0.26829 0.44670 0.51990 1.00000
  Tb1 Tb 0.42931 0.45425 0.86842 1.00000
  Tb2 Tb 0.57136 0.33975 0.17039 1.00000
  Ti1 Ti 0.98710 0.04097 0.99127 1.00000
  Ti2 Ti 0.13097 0.89277 0.29637 1.00000
  Nb1 Nb 0.85744 0.00378 0.71553 1.00000
  O1 O 0.18378 0.92066 0.40414 1.00000
  O2 O 0.80172 0.98664 0.59900 1.00000
  O3 O 0.11588 0.39599 0.26528 1.00000
  O4 O 0.60703 0.87592 0.24644 1.00000
  O5 O 0.87151 0.53882 0.74490 1.00000
  O6 O 0.37194 0.07554 0.74636 1.00000
  O7 O 0.04403 0.09524 0.11251 1.00000
  O8 O 0.92667 0.09109 0.86299 1.00000
  O9 O 0.97717 0.58688 0.97009 1.00000
  O10 O 0.48480 0.12600 0.98641 1.00000
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