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TlH4Cl

Alexandria ALEX

Alex-ID: agm005771038 · Space group: P-1 (#2)

Basic Information

Formula
TlH4Cl
Alex-ID
agm005771038
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.54
ų
Cell a
8.9827
Å
Cell b
4.4063
Å
Cell c
19.6376
Å
α angle
99.46
°
β angle
18.32
°
γ angle
115.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH4Cl
Tl
1.00 · 16.7%
H
4.00 · 66.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4954
eV/atom
Corrected total energy
-19.5512
eV
Raw total energy
-19.5512
eV

Electronic Structure

Indirect band gap
2.8994
eV
Direct band gap
2.9118
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2331_spg2

Decomposition

TlH4Cl

Computed at

2023-07-10 01:51:02.749069

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: agm005771038).

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 agm005771038
data_agm005771038
_cell_length_a     8.98273
_cell_length_b     4.40634
_cell_length_c     19.63763
_cell_angle_alpha  99.45693
_cell_angle_beta   18.31981
_cell_angle_gamma  115.11629
_cell_volume       120.53990
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.32781 0.75206 0.12724 1.00000
  H2 H 0.67219 0.24794 0.87276 1.00000
  H3 H 0.07872 0.58277 0.71667 1.00000
  H4 H 0.92128 0.41723 0.28333 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
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