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Cs(TlH2)2

Alexandria ALEX

Alex-ID: agm096387142 · Space group: P2/m (#10)

Basic Information

Formula
Cs(TlH2)2
Alex-ID
agm096387142
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
162.53
ų
Cell a
3.6814
Å
Cell b
5.9962
Å
Cell c
7.3668
Å
α angle
90.47
°
β angle
90.27
°
γ angle
88.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(TlH2)2
Cs
1.00 · 14.3%
Tl
2.00 · 28.6%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
0.0870
eV/atom
Corrected total energy
-17.9386
eV
Raw total energy
-17.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

CsH3 CsTl11 CsH10

Computed at

2025-04-12 03:30:14

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: agm096387142).

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 agm096387142
data_agm096387142
_cell_length_a     3.68136
_cell_length_b     5.99616
_cell_length_c     7.36676
_cell_angle_alpha  90.47051
_cell_angle_beta   90.26848
_cell_angle_gamma  88.24400
_cell_volume       162.53063
_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 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  H1 H 0.50865 0.84180 0.20668 1.00000
  H2 H 0.00866 0.49489 0.55116 1.00000
  H3 H 0.99134 0.50511 0.44884 1.00000
  H4 H 0.49135 0.15820 0.79332 1.00000
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