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Ti2Co2Cl2O5

Alexandria ALEX

Alex-ID: agm004487347 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ti2Co2Cl2O5
Alex-ID
agm004487347
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.80
ų
Cell a
3.6976
Å
Cell b
3.6976
Å
Cell c
12.9780
Å
α angle
98.19
°
β angle
98.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Co2Cl2O5
Ti
2.00 · 18.2%
Co
2.00 · 18.2%
Cl
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-2.3268
eV/atom
Corrected total energy
-82.9311
eV
Raw total energy
-75.6716
eV

Electronic Structure

Indirect band gap
1.5648
eV
Direct band gap
1.9738
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0031
μB

Additional Information

Prototype ID

A2B2C2D5_8_spg139

Decomposition

TiO2 Co2Cl2O

Computed at

2022-06-17 09:51:53.128700

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: agm004487347).

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 agm004487347
data_agm004487347
_cell_length_a     3.69759
_cell_length_b     3.69759
_cell_length_c     12.97798
_cell_angle_alpha  98.19001
_cell_angle_beta   98.19001
_cell_angle_gamma  90.00000
_cell_volume       173.79902
_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
  Ti1 Ti 0.07146 0.07146 0.14292 1.00000
  Ti2 Ti 0.92854 0.92854 0.85708 1.00000
  Co1 Co 0.36241 0.36241 0.72483 1.00000
  Co2 Co 0.63759 0.63759 0.27517 1.00000
  Cl1 Cl 0.18751 0.18751 0.37502 1.00000
  Cl2 Cl 0.81249 0.81249 0.62498 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.59205 0.09204 0.18409 1.00000
  O3 O 0.90795 0.40796 0.81591 1.00000
  O4 O 0.09205 0.59204 0.18409 1.00000
  O5 O 0.40795 0.90796 0.81591 1.00000
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