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CaTaO3

Alexandria ALEX

Alex-ID: agm005755263 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
CaTaO3
Alex-ID
agm005755263
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
133.39
ų
Cell a
3.2909
Å
Cell b
5.3603
Å
Cell c
7.5621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTaO3
Ca
2.00 · 20.0%
Ta
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2422
eV/atom
Formation energy
-3.1170
eV/atom
Corrected total energy
-88.6285
eV
Raw total energy
-84.4147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
3.0390
Total magnetisation
1.5832
μB

Additional Information

Prototype ID

ABC3_807_spg51

Decomposition

Ca4Ta2O9 Ca2Ta2O7 Ta

Computed at

2023-07-05 04:43:13.270881

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: agm005755263).

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 agm005755263
data_agm005755263
_cell_length_a     3.29086
_cell_length_b     5.36031
_cell_length_c     7.56206
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.39478
_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 0.50000 0.54313 0.75000 1.00000
  Ca2 Ca 0.50000 0.45687 0.25000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.76524 0.46059 1.00000
  O2 O 0.50000 0.76524 0.03941 1.00000
  O3 O 0.50000 0.23476 0.53941 1.00000
  O4 O 0.00000 0.14670 0.25000 1.00000
  O5 O 0.50000 0.23476 0.96059 1.00000
  O6 O 0.00000 0.85330 0.75000 1.00000
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