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Cs2CaTiCl6

Alexandria ALEX

Alex-ID: agm004472065 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2CaTiCl6
Alex-ID
agm004472065
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
296.24
ų
Cell a
7.4826
Å
Cell b
7.4826
Å
Cell c
7.4825
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CaTiCl6
Cs
2.00 · 20.0%
Ca
1.00 · 10.0%
Cl
6.00 · 60.0%
Ti
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-2.2959
eV/atom
Corrected total energy
-42.0924
eV
Raw total energy
-42.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9365
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Cs4Ca3Cl10 Cs3Ti2Cl9 CsCaCl3 TiCl

Computed at

2017-09-09 13:21:59

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: agm004472065).

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 agm004472065
data_agm004472065
_cell_length_a     7.48264
_cell_length_b     7.48264
_cell_length_c     7.48253
_cell_angle_alpha  59.99955
_cell_angle_beta   59.99955
_cell_angle_gamma  90.00000
_cell_volume       296.23531
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.24111 0.24111 0.51778 1.00000
  Cl2 Cl 0.75889 0.75889 0.48222 1.00000
  Cl3 Cl 0.24111 0.24111 0.00000 1.00000
  Cl4 Cl 0.75889 0.75889 0.00000 1.00000
  Cl5 Cl 0.75889 0.24111 0.00000 1.00000
  Cl6 Cl 0.24111 0.75889 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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