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Ti(NbCl3)2

Alexandria ALEX

Alex-ID: agm003499352 · Space group: C2/c (#15)

Basic Information

Formula
Ti(NbCl3)2
Alex-ID
agm003499352
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
369.12
ų
Cell a
5.4947
Å
Cell b
8.6072
Å
Cell c
8.6072
Å
α angle
79.98
°
β angle
72.61
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(NbCl3)2
Ti
2.00 · 11.1%
Nb
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3404
eV/atom
Formation energy
-1.3704
eV/atom
Corrected total energy
-95.7816
eV
Raw total energy
-95.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
9.6739
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_691_spg15

Decomposition

Nb3Cl7 TiCl3 Nb

Computed at

2022-02-24 02:18:05.939368

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: agm003499352).

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 agm003499352
data_agm003499352
_cell_length_a     5.49473
_cell_length_b     8.60721
_cell_length_c     8.60721
_cell_angle_alpha  79.98264
_cell_angle_beta   72.61434
_cell_angle_gamma  72.61434
_cell_volume       369.12216
_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
  Ti1 Ti 0.25000 0.07543 0.92457 1.00000
  Ti2 Ti 0.75000 0.92457 0.07543 1.00000
  Nb1 Nb 0.99562 0.69029 0.81567 1.00000
  Nb2 Nb 0.50438 0.18433 0.30971 1.00000
  Nb3 Nb 0.00438 0.30971 0.18433 1.00000
  Nb4 Nb 0.49562 0.81567 0.69029 1.00000
  Cl1 Cl 0.27299 0.71370 0.53579 1.00000
  Cl2 Cl 0.22701 0.46421 0.28630 1.00000
  Cl3 Cl 0.72701 0.28630 0.46421 1.00000
  Cl4 Cl 0.77299 0.53579 0.71370 1.00000
  Cl5 Cl 0.76499 0.88849 0.37884 1.00000
  Cl6 Cl 0.73501 0.62116 0.11151 1.00000
  Cl7 Cl 0.23501 0.11151 0.62116 1.00000
  Cl8 Cl 0.26499 0.37884 0.88849 1.00000
  Cl9 Cl 0.22874 0.78007 0.98551 1.00000
  Cl10 Cl 0.27126 0.01449 0.21993 1.00000
  Cl11 Cl 0.77126 0.21993 0.01449 1.00000
  Cl12 Cl 0.72874 0.98551 0.78007 1.00000
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