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CsTi(PbCl4)2

Alexandria ALEX

Alex-ID: agm004899065 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsTi(PbCl4)2
Alex-ID
agm004899065
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
399.98
ų
Cell a
7.0243
Å
Cell b
7.1692
Å
Cell c
9.3905
Å
α angle
57.79
°
β angle
89.62
°
γ angle
88.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTi(PbCl4)2
Cs
1.00 · 8.3%
Ti
1.00 · 8.3%
Pb
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-1.8460
eV/atom
Corrected total energy
-48.3503
eV
Raw total energy
-48.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
6.4341
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

CsTi2Cl7 Cs3Ti2Cl9 PbCl2

Computed at

2022-12-21 01:28:03.672356

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: agm004899065).

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 agm004899065
data_agm004899065
_cell_length_a     7.02433
_cell_length_b     7.16915
_cell_length_c     9.39047
_cell_angle_alpha  57.78947
_cell_angle_beta   89.61654
_cell_angle_gamma  88.62972
_cell_volume       399.98496
_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 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.53876 0.26228 0.76246 1.00000
  Pb2 Pb 0.46124 0.73772 0.23754 1.00000
  Cl1 Cl 0.06177 0.65061 0.26710 1.00000
  Cl2 Cl 0.75671 0.83450 0.91944 1.00000
  Cl3 Cl 0.75326 0.09982 0.13034 1.00000
  Cl4 Cl 0.93823 0.34939 0.73290 1.00000
  Cl5 Cl 0.24329 0.16550 0.08056 1.00000
  Cl6 Cl 0.24674 0.90018 0.86966 1.00000
  Cl7 Cl 0.45901 0.72729 0.53286 1.00000
  Cl8 Cl 0.54099 0.27271 0.46714 1.00000
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