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Ca3Ta3O11

Alexandria ALEX

Alex-ID: agm019965784 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ca3Ta3O11
Alex-ID
agm019965784
Elements
3
Sites
17
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
239.22
ų
Cell a
11.3559
Å
Cell b
11.3559
Å
Cell c
11.3559
Å
α angle
160.06
°
β angle
151.35
°
γ angle
35.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ta3O11
Ca
3.00 · 17.6%
Ta
3.00 · 17.6%
O
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-3.3433
eV/atom
Corrected total energy
-152.9412
eV
Raw total energy
-145.2160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
7.3108
Total magnetisation
0.6759
μB

Additional Information

Prototype ID

A3B3C11_5_spg71

Decomposition

CaO8 CaTa2O6 Ca2Ta2O7

Computed at

2024-12-07 02:58:04.413873

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: agm019965784).

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 agm019965784
data_agm019965784
_cell_length_a     11.35590
_cell_length_b     11.35590
_cell_length_c     11.35590
_cell_angle_alpha  160.06111
_cell_angle_beta   151.34708
_cell_angle_gamma  35.15501
_cell_volume       239.21853
_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
  Ca1 Ca 0.78832 0.28832 0.50000 1.00000
  Ca2 Ca 0.21168 0.71168 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.36444 0.86444 0.50000 1.00000
  Ta2 Ta 0.63556 0.13556 0.50000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20127 0.93909 0.26219 1.00000
  O2 O 0.67690 0.93909 0.73781 1.00000
  O3 O 0.45108 0.19671 0.25436 1.00000
  O4 O 0.05765 0.80329 0.25436 1.00000
  O5 O 0.79873 0.06091 0.73781 1.00000
  O6 O 0.32310 0.06091 0.26219 1.00000
  O7 O 0.00000 0.50000 0.50000 1.00000
  O8 O 0.37755 0.37755 0.00000 1.00000
  O9 O 0.62245 0.62245 0.00000 1.00000
  O10 O 0.54892 0.80329 0.74564 1.00000
  O11 O 0.94235 0.19671 0.74564 1.00000
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