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TmBi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007613154 · Space group: P-1 (#2)

Basic Information

Formula
TmBi(H4Pd)2
Alex-ID
agm007613154
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.51
ų
Cell a
4.8881
Å
Cell b
5.2016
Å
Cell c
5.4195
Å
α angle
89.88
°
β angle
94.57
°
γ angle
96.36
°

Composition

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

Energy & Stability

Energy above hull
0.2217
eV/atom
Formation energy
-0.1140
eV/atom
Corrected total energy
-46.0237
eV
Raw total energy
-46.0237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2342
eV
DOS at Fermi level
0.5922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

Tm(HPd)4 BiH9 BiPd TmH3

Computed at

2024-02-08 04:56:12

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: agm007613154).

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 agm007613154
data_agm007613154
_cell_length_a     4.88812
_cell_length_b     5.20164
_cell_length_c     5.41951
_cell_angle_alpha  89.87758
_cell_angle_beta   94.57073
_cell_angle_gamma  96.36082
_cell_volume       136.51076
_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 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  H1 H 0.35523 0.22859 0.81591 1.00000
  H2 H 0.72221 0.24597 0.16683 1.00000
  H3 H 0.64477 0.77141 0.18409 1.00000
  H4 H 0.91645 0.30856 0.57056 1.00000
  H5 H 0.08355 0.69144 0.42944 1.00000
  H6 H 0.38855 0.38984 0.35003 1.00000
  H7 H 0.61145 0.61016 0.64997 1.00000
  H8 H 0.27779 0.75403 0.83317 1.00000
  Pd1 Pd 0.25835 0.48383 0.63254 1.00000
  Pd2 Pd 0.74165 0.51617 0.36746 1.00000
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