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CsCa2Ta3O10

Alexandria ALEX

Alex-ID: agm020031318 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
CsCa2Ta3O10
Alex-ID
agm020031318
Elements
4
Sites
32
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
486.79
ų
Cell a
15.8369
Å
Cell b
15.8369
Å
Cell c
7.8523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
165.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCa2Ta3O10
Cs
2.00 · 6.3%
Ca
4.00 · 12.5%
Ta
6.00 · 18.8%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-3.3481
eV/atom
Corrected total energy
-287.1403
eV
Raw total energy
-273.0945
eV

Electronic Structure

Indirect band gap
2.5991
eV
Direct band gap
2.7517
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D10_38_spg40

Decomposition

Ca2Ta2O7 Cs8Ta6O19 Cs3Ta5O14

Computed at

2024-12-19 13:19:56

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: agm020031318).

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 agm020031318
data_agm020031318
_cell_length_a     15.83688
_cell_length_b     15.83688
_cell_length_c     7.85230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.68970
_cell_volume       486.78547
_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 0.75729 0.24271 0.25115 1.00000
  Cs2 Cs 0.24271 0.75729 0.75115 1.00000
  Ca1 Ca 0.06965 0.93035 0.73551 1.00000
  Ca2 Ca 0.93035 0.06965 0.23551 1.00000
  Ca3 Ca 0.07451 0.92549 0.24922 1.00000
  Ca4 Ca 0.92549 0.07451 0.74922 1.00000
  Ta1 Ta 0.49928 0.50072 0.50307 1.00000
  Ta2 Ta 0.50072 0.49928 0.00307 1.00000
  Ta3 Ta 0.63557 0.36443 0.50281 1.00000
  Ta4 Ta 0.36554 0.63446 0.49655 1.00000
  Ta5 Ta 0.63446 0.36554 0.99655 1.00000
  Ta6 Ta 0.36443 0.63557 0.00281 1.00000
  O1 O 0.69197 0.30803 0.53772 1.00000
  O2 O 0.30907 0.69093 0.46458 1.00000
  O3 O 0.69093 0.30907 0.96458 1.00000
  O4 O 0.30803 0.69197 0.03772 1.00000
  O5 O 0.56086 0.43914 0.45363 1.00000
  O6 O 0.43923 0.56077 0.56814 1.00000
  O7 O 0.56077 0.43923 0.06814 1.00000
  O8 O 0.43914 0.56086 0.95363 1.00000
  O9 O 0.61373 0.38627 0.74998 1.00000
  O10 O 0.38627 0.61373 0.24998 1.00000
  O11 O 0.12137 0.87863 0.50445 1.00000
  O12 O 0.88003 0.11997 0.49485 1.00000
  O13 O 0.11997 0.88003 0.99485 1.00000
  O14 O 0.87863 0.12137 0.00445 1.00000
  O15 O 0.63352 0.36648 0.25118 1.00000
  O16 O 0.36648 0.63352 0.75118 1.00000
  O17 O 0.51714 0.48286 0.76389 1.00000
  O18 O 0.48286 0.51714 0.26389 1.00000
  O19 O 0.00150 0.99850 0.52855 1.00000
  O20 O 0.99850 0.00150 0.02855 1.00000
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