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CsLa2Ti2NbO10

Alexandria ALEX

Alex-ID: agm005289820 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsLa2Ti2NbO10
Alex-ID
agm005289820
Elements
5
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
239.02
ų
Cell a
3.9003
Å
Cell b
3.9003
Å
Cell c
15.7124
Å
α angle
89.89
°
β angle
90.11
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLa2Ti2NbO10
Cs
1.00 · 6.3%
La
2.00 · 12.5%
Ti
2.00 · 12.5%
Nb
1.00 · 6.3%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-3.4698
eV/atom
Corrected total energy
-141.6699
eV
Raw total energy
-134.6470
eV

Electronic Structure

Indirect band gap
1.6247
eV
Direct band gap
1.7884
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E10_5_spg8

Decomposition

La2Ti2O7 CsNbO3

Computed at

2024-10-06 13:43:15

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: agm005289820).

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 agm005289820
data_agm005289820
_cell_length_a     3.90031
_cell_length_b     3.90031
_cell_length_c     15.71245
_cell_angle_alpha  89.88521
_cell_angle_beta   90.11479
_cell_angle_gamma  90.06149
_cell_volume       239.02354
_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
  Cs1 Cs 0.49496 0.50504 0.51232 1.00000
  La1 La 0.50330 0.49670 0.84666 1.00000
  La2 La 0.50715 0.49285 0.12718 1.00000
  Ti1 Ti 0.99877 0.00123 0.99832 1.00000
  Ti2 Ti 0.99712 0.00288 0.71653 1.00000
  Nb1 Nb 0.99362 0.00638 0.27872 1.00000
  O1 O 0.98620 0.01380 0.87915 1.00000
  O2 O 0.98144 0.01856 0.12702 1.00000
  O3 O 0.49593 0.00233 0.75170 1.00000
  O4 O 0.99767 0.50407 0.75170 1.00000
  O5 O 0.49119 0.00993 0.24679 1.00000
  O6 O 0.99007 0.50881 0.24679 1.00000
  O7 O 0.99576 0.00424 0.60822 1.00000
  O8 O 0.99296 0.00704 0.39276 1.00000
  O9 O 0.48745 0.01859 0.00806 1.00000
  O10 O 0.98141 0.51255 0.00806 1.00000
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