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Cs2Ti(NbCl3)6

Alexandria ALEX

Alex-ID: agm020366238 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs2Ti(NbCl3)6
Alex-ID
agm020366238
Elements
4
Sites
27
Space group
R-3 (#148)
Crystal system
trigonal
Volume
683.83
ų
Cell a
10.2190
Å
Cell b
10.2190
Å
Cell c
10.2190
Å
α angle
55.95
°
β angle
55.95
°
γ angle
55.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ti(NbCl3)6
Cs
2.00 · 7.4%
Ti
1.00 · 3.7%
Nb
6.00 · 22.2%
Cl
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-1.7953
eV/atom
Corrected total energy
-141.0682
eV
Raw total energy
-141.0682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
11.8875
Total magnetisation
2.1467
μB

Additional Information

Prototype ID

AB2C6D18_9_spg148

Decomposition

Cs(Nb2Cl5)3 CsTi2Cl7 Cs2(NbCl3)3 Nb

Computed at

2024-10-26 14:52:27.358648

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: agm020366238).

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 agm020366238
data_agm020366238
_cell_length_a     10.21895
_cell_length_b     10.21895
_cell_length_c     10.21895
_cell_angle_alpha  55.95378
_cell_angle_beta   55.95378
_cell_angle_gamma  55.95378
_cell_volume       683.82984
_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 0.72833 0.72833 0.72833 1.00000
  Cs2 Cs 0.27167 0.27167 0.27167 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.60063 0.69039 0.35143 1.00000
  Nb2 Nb 0.30961 0.64857 0.39937 1.00000
  Nb3 Nb 0.64857 0.39937 0.30961 1.00000
  Nb4 Nb 0.39937 0.30961 0.64857 1.00000
  Nb5 Nb 0.35143 0.60063 0.69039 1.00000
  Nb6 Nb 0.69039 0.35143 0.60063 1.00000
  Cl1 Cl 0.20680 0.39321 0.89925 1.00000
  Cl2 Cl 0.15479 0.45133 0.56052 1.00000
  Cl3 Cl 0.89925 0.20680 0.39321 1.00000
  Cl4 Cl 0.56052 0.15479 0.45133 1.00000
  Cl5 Cl 0.94557 0.15674 0.72590 1.00000
  Cl6 Cl 0.60679 0.10075 0.79320 1.00000
  Cl7 Cl 0.79320 0.60679 0.10075 1.00000
  Cl8 Cl 0.15674 0.72590 0.94557 1.00000
  Cl9 Cl 0.43948 0.84521 0.54867 1.00000
  Cl10 Cl 0.84326 0.27410 0.05443 1.00000
  Cl11 Cl 0.45133 0.56052 0.15479 1.00000
  Cl12 Cl 0.39321 0.89925 0.20680 1.00000
  Cl13 Cl 0.54867 0.43948 0.84521 1.00000
  Cl14 Cl 0.05443 0.84326 0.27410 1.00000
  Cl15 Cl 0.84521 0.54867 0.43948 1.00000
  Cl16 Cl 0.10075 0.79320 0.60679 1.00000
  Cl17 Cl 0.27410 0.05443 0.84326 1.00000
  Cl18 Cl 0.72590 0.94557 0.15674 1.00000
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