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TlBi2H

Alexandria ALEX

Alex-ID: agm005803975 · Space group: P2/m (#10)

Basic Information

Formula
TlBi2H
Alex-ID
agm005803975
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
215.59
ų
Cell a
3.4160
Å
Cell b
7.6759
Å
Cell c
10.8773
Å
α angle
61.34
°
β angle
89.87
°
γ angle
116.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBi2H
Tl
2.00 · 25.0%
Bi
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
0.1321
eV/atom
Corrected total energy
-25.6790
eV
Raw total energy
-25.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0730
eV
DOS at Fermi level
2.4635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8932_spg10

Decomposition

BiH2 Tl2Bi Bi

Computed at

2023-07-10 11:57:16.329700

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: agm005803975).

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 agm005803975
data_agm005803975
_cell_length_a     3.41605
_cell_length_b     7.67589
_cell_length_c     10.87727
_cell_angle_alpha  61.34349
_cell_angle_beta   89.87299
_cell_angle_gamma  116.39971
_cell_volume       215.59269
_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 0.21238 0.20706 0.21347 1.00000
  Tl2 Tl 0.78762 0.79294 0.78653 1.00000
  Bi1 Bi 0.74523 0.24089 0.83840 1.00000
  Bi2 Bi 0.25477 0.75911 0.16160 1.00000
  Bi3 Bi 0.75822 0.25625 0.47991 1.00000
  Bi4 Bi 0.24178 0.74375 0.52009 1.00000
  H1 H 0.88018 0.37482 0.95089 1.00000
  H2 H 0.11982 0.62518 0.04910 1.00000
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