Navigation

HEAS Data Platform · Materials Science Database

Ti3Cl7O

Alexandria ALEX

Alex-ID: agm003583992 · Space group: P3m1 (#156)

Basic Information

Formula
Ti3Cl7O
Alex-ID
agm003583992
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
265.98
ų
Cell a
6.5218
Å
Cell b
6.8624
Å
Cell c
6.8624
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Cl7O
Ti
3.00 · 27.3%
Cl
7.00 · 63.6%
O
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-2.1848
eV/atom
Corrected total energy
-61.4524
eV
Raw total energy
-60.7501
eV

Electronic Structure

Indirect band gap
0.0882
eV
Direct band gap
0.1112
eV
DOS at Fermi level
5.5435
Total magnetisation
3.0157
μB

Additional Information

Prototype ID

AB3C7_126_spg156

Decomposition

Ti2O3 TiCl3

Computed at

2022-04-03 00:19:59.418271

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: agm003583992).

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 agm003583992
data_agm003583992
_cell_length_a     6.52183
_cell_length_b     6.86239
_cell_length_c     6.86239
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.98079
_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 0.76665 0.48220 0.51780 1.00000
  Ti2 Ti 0.76665 0.48220 0.96440 1.00000
  Ti3 Ti 0.76665 0.03560 0.51780 1.00000
  Cl1 Cl 0.00059 0.16980 0.83020 1.00000
  Cl2 Cl 0.00059 0.16980 0.33959 1.00000
  Cl3 Cl 0.97959 0.66667 0.33333 1.00000
  Cl4 Cl 0.56639 0.83104 0.16896 1.00000
  Cl5 Cl 0.56639 0.33792 0.16896 1.00000
  Cl6 Cl 0.56639 0.83104 0.66207 1.00000
  Cl7 Cl 0.00059 0.66041 0.83020 1.00000
  O1 O 0.63460 0.33333 0.66667 1.00000
Get direct link