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TaBi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007619233 · Space group: P-1 (#2)

Basic Information

Formula
TaBi(H4Pd)2
Alex-ID
agm007619233
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.84
ų
Cell a
4.5610
Å
Cell b
5.5754
Å
Cell c
5.2970
Å
α angle
102.57
°
β angle
118.21
°
γ angle
83.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaBi(H4Pd)2
Ta
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2678
eV/atom
Formation energy
0.1110
eV/atom
Corrected total energy
-50.7057
eV
Raw total energy
-50.7057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
2.5298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

BiH9 TaH2 TaPd3 Bi2Pd

Computed at

2024-10-15 11:12:18.691733

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: agm007619233).

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 agm007619233
data_agm007619233
_cell_length_a     4.56097
_cell_length_b     5.57542
_cell_length_c     5.29698
_cell_angle_alpha  102.56741
_cell_angle_beta   118.20893
_cell_angle_gamma  83.17264
_cell_volume       115.83650
_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
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.66117 0.33164 0.72828 1.00000
  H2 H 0.47402 0.26864 0.22678 1.00000
  H3 H 0.33883 0.66836 0.27172 1.00000
  H4 H 0.68629 0.81363 0.25164 1.00000
  H5 H 0.31371 0.18637 0.74836 1.00000
  H6 H 0.03491 0.58162 0.73079 1.00000
  H7 H 0.96509 0.41838 0.26921 1.00000
  H8 H 0.52598 0.73136 0.77322 1.00000
  Pd1 Pd 0.89660 0.27243 0.52297 1.00000
  Pd2 Pd 0.10340 0.72757 0.47703 1.00000
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