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CsBa2Ta3O10

Alexandria ALEX

Alex-ID: agm020023746 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsBa2Ta3O10
Alex-ID
agm020023746
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
258.84
ų
Cell a
3.9958
Å
Cell b
3.9958
Å
Cell c
16.2116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa2Ta3O10
Cs
1.00 · 6.3%
Ba
2.00 · 12.5%
Ta
3.00 · 18.8%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3289
eV/atom
Corrected total energy
-143.1037
eV
Raw total energy
-136.0808
eV

Electronic Structure

Indirect band gap
2.0327
eV
Direct band gap
2.4012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D10_7_spg123

Decomposition

CsBa2Ta3O10

Computed at

2024-10-15 15:33:43.360293

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: agm020023746).

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 agm020023746
data_agm020023746
_cell_length_a     3.99582
_cell_length_b     3.99582
_cell_length_c     16.21157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.84288
_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 0.00000 0.00000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.85699 1.00000
  Ba2 Ba 0.00000 0.00000 0.14301 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.28876 1.00000
  Ta3 Ta 0.50000 0.50000 0.71124 1.00000
  O1 O 0.50000 0.50000 0.60120 1.00000
  O2 O 0.50000 0.50000 0.39880 1.00000
  O3 O 0.00000 0.50000 0.73574 1.00000
  O4 O 0.50000 0.00000 0.73574 1.00000
  O5 O 0.00000 0.50000 0.26426 1.00000
  O6 O 0.50000 0.00000 0.26426 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.12283 1.00000
  O10 O 0.50000 0.50000 0.87717 1.00000
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