Navigation

HEAS Data Platform · Materials Science Database

Cs2TlH8

Alexandria ALEX

Alex-ID: agm005990171 · Space group: Immm (#71)

Basic Information

Formula
Cs2TlH8
Alex-ID
agm005990171
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.56
ų
Cell a
5.2529
Å
Cell b
5.9924
Å
Cell c
7.2207
Å
α angle
114.51
°
β angle
111.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlH8
Cs
2.00 · 18.2%
Tl
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.5276
eV/atom
Formation energy
0.3908
eV/atom
Corrected total energy
-25.6978
eV
Raw total energy
-25.6978
eV

Electronic Structure

Indirect band gap
0.5826
eV
Direct band gap
0.5826
eV
DOS at Fermi level
-0.0221
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

AB2C8_987_spg71

Decomposition

CsH3 CsTl11 CsH10

Computed at

2023-07-10 11:14:14.599068

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: agm005990171).

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 agm005990171
data_agm005990171
_cell_length_a     5.25285
_cell_length_b     5.99241
_cell_length_c     7.22071
_cell_angle_alpha  114.51223
_cell_angle_beta   111.32975
_cell_angle_gamma  90.00006
_cell_volume       189.55963
_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 0.17292 0.67291 0.34584 1.00000
  Cs2 Cs 0.82708 0.32709 0.65416 1.00000
  Tl1 Tl 0.50001 0.00000 0.00000 1.00000
  H1 H 0.61455 0.88733 0.22910 1.00000
  H2 H 0.38548 0.65823 0.77096 1.00000
  H3 H 0.08629 0.08629 0.17258 1.00000
  H4 H 0.99998 0.11698 0.99997 1.00000
  H5 H 0.91371 0.91371 0.82742 1.00000
  H6 H 0.61452 0.34177 0.22904 1.00000
  H7 H 0.38545 0.11267 0.77090 1.00000
  H8 H 0.00001 0.88302 0.00003 1.00000
Get direct link