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CaTaTi2O8

Alexandria ALEX

Alex-ID: agm004886512 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CaTaTi2O8
Alex-ID
agm004886512
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.61
ų
Cell a
4.8796
Å
Cell b
4.8796
Å
Cell c
6.6674
Å
α angle
85.44
°
β angle
85.44
°
γ angle
82.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTaTi2O8
Ca
1.00 · 8.3%
Ta
1.00 · 8.3%
Ti
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-3.2516
eV/atom
Corrected total energy
-108.3295
eV
Raw total energy
-102.7112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0958
eV
DOS at Fermi level
3.7991
Total magnetisation
1.0070
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Ca2Ti3O8 CaTa2O6 TiO4 TiO2

Computed at

2023-01-01 22:23:21.918233

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: agm004886512).

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 agm004886512
data_agm004886512
_cell_length_a     4.87956
_cell_length_b     4.87961
_cell_length_c     6.66743
_cell_angle_alpha  85.43667
_cell_angle_beta   85.43675
_cell_angle_gamma  82.78946
_cell_volume       156.61019
_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 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.45365 0.45366 0.72075 1.00000
  Ti2 Ti 0.54635 0.54634 0.27925 1.00000
  O1 O 0.21995 0.79125 0.21593 1.00000
  O2 O 0.72738 0.72739 0.05083 1.00000
  O3 O 0.79125 0.21995 0.21593 1.00000
  O4 O 0.78005 0.20875 0.78407 1.00000
  O5 O 0.27262 0.27261 0.94917 1.00000
  O6 O 0.20875 0.78005 0.78407 1.00000
  O7 O 0.67281 0.67280 0.49806 1.00000
  O8 O 0.32719 0.32720 0.50194 1.00000
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