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Tl2H2Cl2O

Alexandria ALEX

Alex-ID: agm004544461 · Space group: C2/m (#12)

Basic Information

Formula
Tl2H2Cl2O
Alex-ID
agm004544461
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.29
ų
Cell a
4.2859
Å
Cell b
6.6123
Å
Cell c
7.9925
Å
α angle
52.80
°
β angle
90.05
°
γ angle
64.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H2Cl2O
Tl
2.00 · 28.6%
H
2.00 · 28.6%
Cl
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-1.1486
eV/atom
Corrected total energy
-26.7183
eV
Raw total energy
-26.0160
eV

Electronic Structure

Indirect band gap
3.0666
eV
Direct band gap
3.0666
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_280_spg12

Decomposition

TlCl H2O

Computed at

2022-06-22 03:55:56.133268

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: agm004544461).

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 agm004544461
data_agm004544461
_cell_length_a     4.28592
_cell_length_b     6.61234
_cell_length_c     7.99251
_cell_angle_alpha  52.80112
_cell_angle_beta   90.04508
_cell_angle_gamma  64.31022
_cell_volume       151.29337
_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
  Tl1 Tl 0.49947 0.99952 0.73489 1.00000
  Tl2 Tl 0.50053 0.00048 0.26511 1.00000
  H1 H 0.77557 0.21185 0.89367 1.00000
  H2 H 0.22443 0.78815 0.10633 1.00000
  Cl1 Cl 0.71570 0.42212 0.28980 1.00000
  Cl2 Cl 0.28430 0.57788 0.71020 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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