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Cs2TlBiH

Alexandria ALEX

Alex-ID: agm005002011 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs2TlBiH
Alex-ID
agm005002011
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
410.70
ų
Cell a
5.8052
Å
Cell b
8.0574
Å
Cell c
9.1811
Å
α angle
106.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlBiH
Cs
4.00 · 40.0%
Tl
2.00 · 20.0%
Bi
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.2194
eV/atom
Corrected total energy
-24.5935
eV
Raw total energy
-24.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

CsTlBi CsH

Computed at

2022-07-04 07:57:20.167418

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: agm005002011).

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 agm005002011
data_agm005002011
_cell_length_a     5.80525
_cell_length_b     8.05736
_cell_length_c     9.18110
_cell_angle_alpha  106.99178
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.69950
_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 0.75000 0.86989 0.62709 1.00000
  Cs2 Cs 0.75000 0.75373 0.06725 1.00000
  Cs3 Cs 0.25000 0.13011 0.37291 1.00000
  Cs4 Cs 0.25000 0.24627 0.93275 1.00000
  Tl1 Tl 0.25000 0.56111 0.66476 1.00000
  Tl2 Tl 0.75000 0.43889 0.33524 1.00000
  Bi1 Bi 0.25000 0.60507 0.32164 1.00000
  Bi2 Bi 0.75000 0.39493 0.67836 1.00000
  H1 H 0.25000 0.81865 0.79979 1.00000
  H2 H 0.75000 0.18135 0.20021 1.00000
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