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CaTi2O6

Alexandria ALEX

Alex-ID: agm005281659 · Space group: C2/c (#15)

Basic Information

Formula
CaTi2O6
Alex-ID
agm005281659
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.28
ų
Cell a
7.3006
Å
Cell b
7.3006
Å
Cell c
4.9859
Å
α angle
70.51
°
β angle
70.51
°
γ angle
79.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi2O6
Ca
2.00 · 11.1%
Ti
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2389
eV/atom
Formation energy
-2.9779
eV/atom
Corrected total energy
-148.6838
eV
Raw total energy
-140.2564
eV

Electronic Structure

Indirect band gap
0.3534
eV
Direct band gap
0.4092
eV
DOS at Fermi level
-0.1435
Total magnetisation
4.0285
μB

Additional Information

Prototype ID

AB2C6_3601_spg15

Decomposition

Ca2Ti3O8 TiO4

Computed at

2023-05-07 19:05:40.715022

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: agm005281659).

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 agm005281659
data_agm005281659
_cell_length_a     7.30058
_cell_length_b     7.30058
_cell_length_c     4.98592
_cell_angle_alpha  70.51296
_cell_angle_beta   70.51296
_cell_angle_gamma  79.15013
_cell_volume       235.28186
_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 0.24857 0.75143 0.25000 1.00000
  Ca2 Ca 0.75143 0.24857 0.75000 1.00000
  Ti1 Ti 0.64659 0.84071 0.51719 1.00000
  Ti2 Ti 0.15929 0.35341 0.98281 1.00000
  Ti3 Ti 0.35341 0.15929 0.48281 1.00000
  Ti4 Ti 0.84071 0.64659 0.01719 1.00000
  O1 O 0.11096 0.61216 0.00733 1.00000
  O2 O 0.38784 0.88904 0.49267 1.00000
  O3 O 0.88904 0.38784 0.99267 1.00000
  O4 O 0.61216 0.11096 0.50733 1.00000
  O5 O 0.72569 0.58087 0.44942 1.00000
  O6 O 0.41913 0.27431 0.05058 1.00000
  O7 O 0.27431 0.41913 0.55058 1.00000
  O8 O 0.58087 0.72569 0.94942 1.00000
  O9 O 0.91803 0.77627 0.55922 1.00000
  O10 O 0.22373 0.08197 0.94078 1.00000
  O11 O 0.08197 0.22373 0.44078 1.00000
  O12 O 0.77627 0.91803 0.05922 1.00000
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