Navigation

HEAS Data Platform · Materials Science Database

TlBiH6Ru

Alexandria ALEX

Alex-ID: agm006985482 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
TlBiH6Ru
Alex-ID
agm006985482
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
112.54
ų
Cell a
4.8556
Å
Cell b
4.8556
Å
Cell c
5.5119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBiH6Ru
Tl
1.00 · 11.1%
Bi
1.00 · 11.1%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
0.0681
eV/atom
Corrected total energy
-34.3487
eV
Raw total energy
-34.3487
eV

Electronic Structure

Indirect band gap
1.1280
eV
Direct band gap
1.1481
eV
DOS at Fermi level
-0.0243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_711_spg1

Decomposition

TlH3 BiH2 BiH9 Ru

Computed at

2025-05-27 04:49:10

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: agm006985482).

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 agm006985482
data_agm006985482
_cell_length_a     4.85561
_cell_length_b     4.85561
_cell_length_c     5.51192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       112.54384
_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 0.33333 0.66667 0.21714 1.00000
  Bi1 Bi 0.00000 0.00000 0.72804 1.00000
  H1 H 0.36455 0.18227 0.38627 1.00000
  H2 H 0.49971 0.99942 0.76797 1.00000
  H3 H 0.00058 0.50029 0.76797 1.00000
  H4 H 0.49971 0.50029 0.76797 1.00000
  H5 H 0.81773 0.63545 0.38627 1.00000
  H6 H 0.81773 0.18227 0.38627 1.00000
  Ru1 Ru 0.66667 0.33333 0.59507 1.00000
Get direct link