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Cs2Ti7CI18

Alexandria ALEX

Alex-ID: agm008928022 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs2Ti7CI18
Alex-ID
agm008928022
Elements
4
Sites
28
Space group
R-3 (#148)
Crystal system
trigonal
Volume
990.41
ų
Cell a
11.5912
Å
Cell b
11.5912
Å
Cell c
11.5912
Å
α angle
55.66
°
β angle
55.66
°
γ angle
55.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ti7CI18
Cs
2.00 · 7.1%
Ti
7.00 · 25.0%
C
1.00 · 3.6%
I
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.9013
eV/atom
Corrected total energy
-119.3392
eV
Raw total energy
-119.3392
eV

Electronic Structure

Indirect band gap
0.0646
eV
Direct band gap
0.0904
eV
DOS at Fermi level
11.6806
Total magnetisation
0.5233
μB

Additional Information

Prototype ID

AB2C7D18_0_spg148

Decomposition

Cs3Ti2I9 CsTi6CI14 TiI3

Computed at

2024-12-10 15:49:47

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: agm008928022).

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 agm008928022
data_agm008928022
_cell_length_a     11.59116
_cell_length_b     11.59116
_cell_length_c     11.59116
_cell_angle_alpha  55.66386
_cell_angle_beta   55.66386
_cell_angle_gamma  55.66386
_cell_volume       990.41143
_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 0.77519 0.77519 0.77519 1.00000
  Cs2 Cs 0.22481 0.22481 0.22481 1.00000
  Ti1 Ti 0.91355 0.82316 0.13744 1.00000
  Ti2 Ti 0.13744 0.91355 0.82316 1.00000
  Ti3 Ti 0.82316 0.13744 0.91355 1.00000
  Ti4 Ti 0.08645 0.17684 0.86256 1.00000
  Ti5 Ti 0.86256 0.08645 0.17684 1.00000
  Ti6 Ti 0.17684 0.86256 0.08645 1.00000
  Ti7 Ti 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  I1 I 0.66576 0.94869 0.06422 1.00000
  I2 I 0.06422 0.66576 0.94869 1.00000
  I3 I 0.94869 0.06422 0.66576 1.00000
  I4 I 0.33424 0.05131 0.93578 1.00000
  I5 I 0.93578 0.33424 0.05131 1.00000
  I6 I 0.05131 0.93578 0.33424 1.00000
  I7 I 0.60219 0.28331 0.11503 1.00000
  I8 I 0.11503 0.60219 0.28331 1.00000
  I9 I 0.28331 0.11503 0.60219 1.00000
  I10 I 0.39781 0.71669 0.88497 1.00000
  I11 I 0.88497 0.39781 0.71669 1.00000
  I12 I 0.71669 0.88497 0.39781 1.00000
  I13 I 0.78084 0.52637 0.35763 1.00000
  I14 I 0.35763 0.78084 0.52637 1.00000
  I15 I 0.52637 0.35763 0.78084 1.00000
  I16 I 0.21916 0.47363 0.64237 1.00000
  I17 I 0.64237 0.21916 0.47363 1.00000
  I18 I 0.47363 0.64237 0.21916 1.00000
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