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Ca4Ti3O10

Alexandria ALEX

Alex-ID: agm008296762 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca4Ti3O10
Alex-ID
agm008296762
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.77
ų
Cell a
13.9617
Å
Cell b
13.9617
Å
Cell c
13.9617
Å
α angle
164.00
°
β angle
164.00
°
γ angle
22.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ti3O10
Ca
4.00 · 23.5%
Ti
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-3.4824
eV/atom
Corrected total energy
-140.4762
eV
Raw total energy
-133.4533
eV

Electronic Structure

Indirect band gap
1.8121
eV
Direct band gap
2.2007
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_28_spg2

Decomposition

Ca2TiO4 CaTiO3

Computed at

2024-05-27 19:35:56.361978

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: agm008296762).

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 agm008296762
data_agm008296762
_cell_length_a     13.96174
_cell_length_b     13.96174
_cell_length_c     13.96174
_cell_angle_alpha  163.99874
_cell_angle_beta   163.99874
_cell_angle_gamma  22.70399
_cell_volume       206.76513
_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 0.29687 0.29687 0.00000 1.00000
  Ca2 Ca 0.70313 0.70313 0.00000 1.00000
  Ca3 Ca 0.43104 0.43104 0.00000 1.00000
  Ca4 Ca 0.56896 0.56896 0.00000 1.00000
  Ti1 Ti 0.14375 0.14375 0.00000 1.00000
  Ti2 Ti 0.85625 0.85625 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21433 0.21433 0.00000 1.00000
  O2 O 0.78567 0.78567 0.00000 1.00000
  O3 O 0.64203 0.14203 0.50000 1.00000
  O4 O 0.14203 0.64203 0.50000 1.00000
  O5 O 0.35797 0.85797 0.50000 1.00000
  O6 O 0.85797 0.35797 0.50000 1.00000
  O7 O 0.07099 0.07099 0.00000 1.00000
  O8 O 0.00000 0.50000 0.50000 1.00000
  O9 O 0.92901 0.92901 0.00000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
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