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Ti2(H3Cl)3

Alexandria ALEX

Alex-ID: agm006190853 · Space group: P-3m1 (#164)

Basic Information

Formula
Ti2(H3Cl)3
Alex-ID
agm006190853
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
177.07
ų
Cell a
6.3933
Å
Cell b
6.3933
Å
Cell c
5.0022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2(H3Cl)3
Ti
2.00 · 14.3%
Cl
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.6590
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-49.7366
eV
Raw total energy
-49.7366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_446_spg164

Decomposition

TiH2Cl3 TiH2 H2

Computed at

2024-02-01 20:07:03

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: agm006190853).

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 agm006190853
data_agm006190853
_cell_length_a     6.39332
_cell_length_b     6.39332
_cell_length_c     5.00221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       177.07001
_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 0.33333 0.66667 0.08337 1.00000
  Ti2 Ti 0.66667 0.33333 0.91663 1.00000
  Cl1 Cl 0.33333 0.66667 0.53420 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.66667 0.33333 0.46580 1.00000
  H1 H 0.81174 0.62349 0.05666 1.00000
  H2 H 0.81174 0.18826 0.05666 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.18826 0.81174 0.94334 1.00000
  H5 H 0.62349 0.81174 0.94334 1.00000
  H6 H 0.37651 0.18826 0.05666 1.00000
  H7 H 0.18826 0.37651 0.94334 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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