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CaTiCl6

Alexandria ALEX

Alex-ID: agm071032877 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CaTiCl6
Alex-ID
agm071032877
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,299.59
ų
Cell a
10.9128
Å
Cell b
10.9128
Å
Cell c
10.9128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTiCl6
Ca
4.00 · 12.5%
Ti
4.00 · 12.5%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-2.2879
eV/atom
Corrected total energy
-142.8921
eV
Raw total energy
-142.8921
eV

Electronic Structure

Indirect band gap
2.2897
eV
Direct band gap
2.3177
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

TiCl4 CaCl2

Computed at

2024-08-05 23:56:03.394145

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: agm071032877).

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 agm071032877
data_agm071032877
_cell_length_a     10.91277
_cell_length_b     10.91277
_cell_length_c     10.91277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1299.58745
_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
  Ca1 Ca 0.62500 0.62500 0.62500 1.00000
  Ca2 Ca 0.87500 0.37500 0.12500 1.00000
  Ca3 Ca 0.37500 0.12500 0.87500 1.00000
  Ca4 Ca 0.12500 0.87500 0.37500 1.00000
  Ti1 Ti 0.12500 0.12500 0.12500 1.00000
  Ti2 Ti 0.37500 0.87500 0.62500 1.00000
  Ti3 Ti 0.87500 0.62500 0.37500 1.00000
  Ti4 Ti 0.62500 0.37500 0.87500 1.00000
  Cl1 Cl 0.87543 0.84186 0.37352 1.00000
  Cl2 Cl 0.62457 0.15814 0.87352 1.00000
  Cl3 Cl 0.12457 0.34186 0.12648 1.00000
  Cl4 Cl 0.37543 0.65814 0.62648 1.00000
  Cl5 Cl 0.37352 0.87543 0.84186 1.00000
  Cl6 Cl 0.87352 0.62457 0.15814 1.00000
  Cl7 Cl 0.12648 0.12457 0.34186 1.00000
  Cl8 Cl 0.62648 0.37543 0.65814 1.00000
  Cl9 Cl 0.84186 0.37352 0.87543 1.00000
  Cl10 Cl 0.15814 0.87352 0.62457 1.00000
  Cl11 Cl 0.34186 0.12648 0.12457 1.00000
  Cl12 Cl 0.65814 0.62648 0.37543 1.00000
  Cl13 Cl 0.09186 0.62543 0.37648 1.00000
  Cl14 Cl 0.40814 0.37457 0.87648 1.00000
  Cl15 Cl 0.59186 0.87457 0.62352 1.00000
  Cl16 Cl 0.90814 0.12543 0.12352 1.00000
  Cl17 Cl 0.12543 0.12352 0.90814 1.00000
  Cl18 Cl 0.87457 0.62352 0.59186 1.00000
  Cl19 Cl 0.37457 0.87648 0.40814 1.00000
  Cl20 Cl 0.62543 0.37648 0.09186 1.00000
  Cl21 Cl 0.62352 0.59186 0.87457 1.00000
  Cl22 Cl 0.12352 0.90814 0.12543 1.00000
  Cl23 Cl 0.37648 0.09186 0.62543 1.00000
  Cl24 Cl 0.87648 0.40814 0.37457 1.00000
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