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TmBiH6

Alexandria ALEX

Alex-ID: agm076089188 · Space group: Pm (#6)

Basic Information

Formula
TmBiH6
Alex-ID
agm076089188
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
82.89
ų
Cell a
3.6761
Å
Cell b
7.6939
Å
Cell c
3.7687
Å
α angle
77.14
°
β angle
62.25
°
γ angle
61.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmBiH6
Tm
1.00 · 12.5%
Bi
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3151
eV/atom
Formation energy
-0.0644
eV/atom
Corrected total energy
-28.3060
eV
Raw total energy
-28.3060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.9234
eV
DOS at Fermi level
0.3693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2202_spg156

Decomposition

BiH2 BiH9 TmH3

Computed at

2025-06-26 23:41:42

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: agm076089188).

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 agm076089188
data_agm076089188
_cell_length_a     3.67609
_cell_length_b     7.69388
_cell_length_c     3.76869
_cell_angle_alpha  77.14001
_cell_angle_beta   62.25378
_cell_angle_gamma  61.48100
_cell_volume       82.88858
_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
  Tm1 Tm 0.30366 0.21882 0.98423 1.00000
  Bi1 Bi 0.07567 0.71847 0.16137 1.00000
  H1 H 0.99133 0.54073 0.92233 1.00000
  H2 H 0.79397 0.07191 0.28079 1.00000
  H3 H 0.47584 0.71786 0.56905 1.00000
  H4 H 0.63496 0.89673 0.92326 1.00000
  H5 H 0.50034 0.36626 0.27916 1.00000
  H6 H 0.97423 0.21923 0.62981 1.00000
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