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CsNd(TiCl3)6

Alexandria ALEX

Alex-ID: agm022361908 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
CsNd(TiCl3)6
Alex-ID
agm022361908
Elements
4
Sites
26
Space group
R3 (#146)
Crystal system
trigonal
Volume
713.98
ų
Cell a
10.3772
Å
Cell b
10.3772
Å
Cell c
10.3772
Å
α angle
55.84
°
β angle
55.84
°
γ angle
55.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNd(TiCl3)6
Cs
1.00 · 3.8%
Nd
1.00 · 3.8%
Ti
6.00 · 23.1%
Cl
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-2.0749
eV/atom
Corrected total energy
-129.5160
eV
Raw total energy
-129.5159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1663
Total magnetisation
4.0328
μB

Additional Information

Prototype ID

ABC6D18_5_spg146

Decomposition

CsNd2Cl7 CsTi4Cl11 TiCl3 TiCl2

Computed at

2024-12-21 00:12:40

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: agm022361908).

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 agm022361908
data_agm022361908
_cell_length_a     10.37718
_cell_length_b     10.37718
_cell_length_c     10.37718
_cell_angle_alpha  55.84093
_cell_angle_beta   55.84093
_cell_angle_gamma  55.84093
_cell_volume       713.98464
_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 0.72634 0.72634 0.72634 1.00000
  Nd1 Nd 0.00083 0.00083 0.00083 1.00000
  Ti1 Ti 0.59777 0.33742 0.71343 1.00000
  Ti2 Ti 0.71343 0.59777 0.33742 1.00000
  Ti3 Ti 0.33742 0.71343 0.59777 1.00000
  Ti4 Ti 0.40521 0.64567 0.30200 1.00000
  Ti5 Ti 0.30200 0.40521 0.64567 1.00000
  Ti6 Ti 0.64567 0.30200 0.40521 1.00000
  Cl1 Cl 0.29925 0.83110 0.04917 1.00000
  Cl2 Cl 0.04917 0.29925 0.83110 1.00000
  Cl3 Cl 0.83110 0.04917 0.29925 1.00000
  Cl4 Cl 0.70186 0.16279 0.94957 1.00000
  Cl5 Cl 0.94957 0.70186 0.16279 1.00000
  Cl6 Cl 0.16279 0.94957 0.70186 1.00000
  Cl7 Cl 0.43372 0.55472 0.82775 1.00000
  Cl8 Cl 0.82775 0.43372 0.55472 1.00000
  Cl9 Cl 0.55472 0.82775 0.43372 1.00000
  Cl10 Cl 0.56384 0.44457 0.17104 1.00000
  Cl11 Cl 0.17104 0.56384 0.44457 1.00000
  Cl12 Cl 0.44457 0.17104 0.56384 1.00000
  Cl13 Cl 0.37844 0.23085 0.88931 1.00000
  Cl14 Cl 0.88931 0.37844 0.23085 1.00000
  Cl15 Cl 0.23085 0.88931 0.37844 1.00000
  Cl16 Cl 0.61711 0.77192 0.10927 1.00000
  Cl17 Cl 0.10927 0.61711 0.77192 1.00000
  Cl18 Cl 0.77192 0.10927 0.61711 1.00000
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