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TlH2ClO

Alexandria ALEX

Alex-ID: agm005007828 · Space group: Cmcm (#63)

Basic Information

Formula
TlH2ClO
Alex-ID
agm005007828
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
173.73
ų
Cell a
4.0607
Å
Cell b
6.2886
Å
Cell c
7.1881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH2ClO
Tl
2.00 · 20.0%
H
4.00 · 40.0%
Cl
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3207
eV/atom
Formation energy
-1.0335
eV/atom
Corrected total energy
-40.4510
eV
Raw total energy
-39.0464
eV

Electronic Structure

Indirect band gap
3.4721
eV
Direct band gap
3.5197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

TlCl H2O

Computed at

2022-07-04 07:32:44.228943

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: agm005007828).

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 agm005007828
data_agm005007828
_cell_length_a     4.06068
_cell_length_b     6.28863
_cell_length_c     7.18815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.83589
_cell_volume       173.72709
_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 0.37271 0.74543 0.75000 1.00000
  Tl2 Tl 0.62729 0.25457 0.25000 1.00000
  H1 H 0.06351 0.12702 0.91704 1.00000
  H2 H 0.93649 0.87298 0.08296 1.00000
  H3 H 0.06351 0.12702 0.58296 1.00000
  H4 H 0.93649 0.87298 0.41704 1.00000
  Cl1 Cl 0.66533 0.33066 0.75000 1.00000
  Cl2 Cl 0.33467 0.66934 0.25000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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