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CaTiO2

Alexandria ALEX

Alex-ID: agm005244444 · Space group: C2/m (#12)

Basic Information

Formula
CaTiO2
Alex-ID
agm005244444
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.03
ų
Cell a
9.3473
Å
Cell b
9.3473
Å
Cell c
11.5986
Å
α angle
52.45
°
β angle
52.45
°
γ angle
18.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTiO2
Ca
4.00 · 25.0%
Ti
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3710
eV/atom
Formation energy
-2.7390
eV/atom
Corrected total energy
-123.0769
eV
Raw total energy
-117.4586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
8.5272
Total magnetisation
2.6777
μB

Additional Information

Prototype ID

ABC2_8732_spg12

Decomposition

TiO CaO

Computed at

2023-05-07 10:02:34.171275

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: agm005244444).

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 agm005244444
data_agm005244444
_cell_length_a     9.34735
_cell_length_b     9.34735
_cell_length_c     11.59865
_cell_angle_alpha  52.44578
_cell_angle_beta   52.44578
_cell_angle_gamma  18.20033
_cell_volume       249.02622
_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 0.37304 0.37304 0.06054 1.00000
  Ca2 Ca 0.62696 0.62696 0.93946 1.00000
  Ca3 Ca 0.06738 0.06738 0.71885 1.00000
  Ca4 Ca 0.93262 0.93262 0.28115 1.00000
  Ti1 Ti 0.66756 0.66756 0.14736 1.00000
  Ti2 Ti 0.21556 0.21556 0.37802 1.00000
  Ti3 Ti 0.78444 0.78444 0.62198 1.00000
  Ti4 Ti 0.33244 0.33244 0.85264 1.00000
  O1 O 0.82005 0.82005 0.74040 1.00000
  O2 O 0.35180 0.35180 0.46849 1.00000
  O3 O 0.64820 0.64820 0.53151 1.00000
  O4 O 0.17995 0.17995 0.25960 1.00000
  O5 O 0.09106 0.09106 0.13836 1.00000
  O6 O 0.81417 0.81417 0.25951 1.00000
  O7 O 0.90894 0.90894 0.86164 1.00000
  O8 O 0.18583 0.18583 0.74049 1.00000
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