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CsTiVCl6

Alexandria ALEX

Alex-ID: agm066419167 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CsTiVCl6
Alex-ID
agm066419167
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
565.76
ų
Cell a
6.4462
Å
Cell b
6.4462
Å
Cell c
15.7218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTiVCl6
Cs
2.00 · 11.1%
Ti
2.00 · 11.1%
V
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.9497
eV/atom
Corrected total energy
-85.8810
eV
Raw total energy
-85.8810
eV

Electronic Structure

Indirect band gap
0.0480
eV
Direct band gap
0.0519
eV
DOS at Fermi level
16.2700
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

CsTi2Cl7 CsV4Cl11 Cs3Ti2Cl9 V

Computed at

2025-01-14 10:52:00

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: agm066419167).

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 agm066419167
data_agm066419167
_cell_length_a     6.44617
_cell_length_b     6.44617
_cell_length_c     15.72178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       565.76417
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.33333 0.66667 0.25000 1.00000
  Ti2 Ti 0.66667 0.33333 0.75000 1.00000
  V1 V 0.66667 0.33333 0.25000 1.00000
  V2 V 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.62548 0.62625 0.16125 1.00000
  Cl2 Cl 0.00077 0.37452 0.16125 1.00000
  Cl3 Cl 0.37452 0.00077 0.66125 1.00000
  Cl4 Cl 0.99923 0.62548 0.83875 1.00000
  Cl5 Cl 0.37375 0.37452 0.33875 1.00000
  Cl6 Cl 0.00077 0.62625 0.33875 1.00000
  Cl7 Cl 0.62625 0.00077 0.83875 1.00000
  Cl8 Cl 0.62548 0.99923 0.33875 1.00000
  Cl9 Cl 0.99923 0.37375 0.66125 1.00000
  Cl10 Cl 0.37375 0.99923 0.16125 1.00000
  Cl11 Cl 0.62625 0.62548 0.66125 1.00000
  Cl12 Cl 0.37452 0.37375 0.83875 1.00000
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