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ThAl2BiH6

Alexandria ALEX

Alex-ID: agm007807612 · Space group: P-1 (#2)

Basic Information

Formula
ThAl2BiH6
Alex-ID
agm007807612
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.09
ų
Cell a
6.1177
Å
Cell b
6.3791
Å
Cell c
7.0867
Å
α angle
102.59
°
β angle
114.45
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl2BiH6
Th
2.00 · 10.0%
Al
4.00 · 20.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.1677
eV/atom
Corrected total energy
-79.8193
eV
Raw total energy
-79.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
2.2709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3205_spg2

Decomposition

AlH3 Th4H15 Bi Al

Computed at

2025-05-27 00:37:55

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: agm007807612).

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 agm007807612
data_agm007807612
_cell_length_a     6.11766
_cell_length_b     6.37909
_cell_length_c     7.08668
_cell_angle_alpha  102.59116
_cell_angle_beta   114.44982
_cell_angle_gamma  92.23907
_cell_volume       243.08716
_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
  Th1 Th 0.64998 0.45501 0.28903 1.00000
  Th2 Th 0.35002 0.54499 0.71097 1.00000
  Al1 Al 0.42329 0.04576 0.73373 1.00000
  Al2 Al 0.89084 0.81741 0.78211 1.00000
  Al3 Al 0.57671 0.95424 0.26627 1.00000
  Al4 Al 0.10916 0.18259 0.21789 1.00000
  Bi1 Bi 0.14334 0.74561 0.24742 1.00000
  Bi2 Bi 0.85666 0.25439 0.75258 1.00000
  H1 H 0.02352 0.35772 0.40433 1.00000
  H2 H 0.74922 0.10702 0.17966 1.00000
  H3 H 0.97648 0.64228 0.59567 1.00000
  H4 H 0.25078 0.89298 0.82034 1.00000
  H5 H 0.36376 0.14445 0.13993 1.00000
  H6 H 0.76712 0.81134 0.41802 1.00000
  H7 H 0.63624 0.85555 0.86007 1.00000
  H8 H 0.23288 0.18866 0.58198 1.00000
  H9 H 0.38445 0.35442 0.41778 1.00000
  H10 H 0.56158 0.70296 0.07217 1.00000
  H11 H 0.61555 0.64558 0.58222 1.00000
  H12 H 0.43842 0.29704 0.92783 1.00000
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