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CsTiVCl6

Alexandria ALEX

Alex-ID: agm077809696 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsTiVCl6
Alex-ID
agm077809696
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
287.98
ų
Cell a
7.3646
Å
Cell b
7.3646
Å
Cell c
7.1899
Å
α angle
88.34
°
β angle
91.66
°
γ angle
47.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTiVCl6
Cs
1.00 · 11.1%
Ti
1.00 · 11.1%
V
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.9646
eV/atom
Corrected total energy
-43.0744
eV
Raw total energy
-43.0744
eV

Electronic Structure

Indirect band gap
0.0053
eV
Direct band gap
0.1648
eV
DOS at Fermi level
6.1317
Total magnetisation
2.8396
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CsTi2Cl7 CsV4Cl11 Cs3Ti2Cl9 V

Computed at

2025-01-09 03:23:20

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: agm077809696).

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 agm077809696
data_agm077809696
_cell_length_a     7.36457
_cell_length_b     7.36457
_cell_length_c     7.18994
_cell_angle_alpha  88.33908
_cell_angle_beta   91.66092
_cell_angle_gamma  47.76464
_cell_volume       287.98173
_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
  Cs1 Cs 0.94603 0.94603 0.50000 1.00000
  Ti1 Ti 0.67738 0.67738 0.00000 1.00000
  V1 V 0.17670 0.17670 0.00000 1.00000
  Cl1 Cl 0.03707 0.56480 0.86732 1.00000
  Cl2 Cl 0.56480 0.03707 0.13268 1.00000
  Cl3 Cl 0.94941 0.40631 0.27114 1.00000
  Cl4 Cl 0.40631 0.94941 0.72886 1.00000
  Cl5 Cl 0.78560 0.31876 0.86827 1.00000
  Cl6 Cl 0.31876 0.78560 0.13173 1.00000
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