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CsTlHSe

Alexandria ALEX

Alex-ID: agm002085293 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsTlHSe
Alex-ID
agm002085293
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
231.75
ų
Cell a
7.3907
Å
Cell b
3.9417
Å
Cell c
8.3668
Å
α angle
90.00
°
β angle
108.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlHSe
Cs
2.00 · 25.0%
H
2.00 · 25.0%
Tl
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3347
eV/atom
Formation energy
-0.2658
eV/atom
Corrected total energy
-22.0322
eV
Raw total energy
-22.0322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_781_spg160

Decomposition

TlH3 CsTlSe CsH3Se

Computed at

2021-11-21 01:07:04

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: agm002085293).

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 agm002085293
data_agm002085293
_cell_length_a     7.39066
_cell_length_b     3.94172
_cell_length_c     8.36679
_cell_angle_alpha  90.00000
_cell_angle_beta   108.04989
_cell_angle_gamma  90.00000
_cell_volume       231.74508
_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
  Cs1 Cs 0.36615 0.00000 0.06092 1.00000
  Cs2 Cs 0.36615 0.50000 0.56092 1.00000
  H1 H 0.64236 0.00000 0.41716 1.00000
  H2 H 0.64236 0.50000 0.91716 1.00000
  Tl1 Tl 0.79846 0.00000 0.91157 1.00000
  Tl2 Tl 0.79846 0.50000 0.41157 1.00000
  Se1 Se 0.00943 0.00000 0.26721 1.00000
  Se2 Se 0.00943 0.50000 0.76721 1.00000
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