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Ti(HCl2)2

Alexandria ALEX

Alex-ID: agm005995296 · Space group: P2/m (#10)

Basic Information

Formula
Ti(HCl2)2
Alex-ID
agm005995296
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
180.86
ų
Cell a
3.5616
Å
Cell b
6.4596
Å
Cell c
8.3702
Å
α angle
110.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(HCl2)2
Ti
1.00 · 14.3%
H
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.7463
eV/atom
Formation energy
-0.7683
eV/atom
Corrected total energy
-24.7677
eV
Raw total energy
-24.7677
eV

Electronic Structure

Indirect band gap
0.5667
eV
Direct band gap
0.7256
eV
DOS at Fermi level
-0.1369
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

AB2C4_1057_spg10

Decomposition

Ti(HCl2)2

Computed at

2023-07-10 06:01:46.528176

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: agm005995296).

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 agm005995296
data_agm005995296
_cell_length_a     3.56164
_cell_length_b     6.45963
_cell_length_c     8.37020
_cell_angle_alpha  110.08693
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.85841
_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 0.00000 0.92860 0.00005 1.00000
  H1 H 0.50000 0.66962 0.48472 1.00000
  H2 H 0.50000 0.18758 0.51538 1.00000
  Cl1 Cl 0.50000 0.06238 0.86100 1.00000
  Cl2 Cl 0.00000 0.60523 0.78380 1.00000
  Cl3 Cl 0.50000 0.79481 0.13910 1.00000
  Cl4 Cl 0.00000 0.25196 0.21630 1.00000
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