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TaSb(H3Pd)2

Alexandria ALEX

Alex-ID: agm007706334 · Space group: C2/c (#15)

Basic Information

Formula
TaSb(H3Pd)2
Alex-ID
agm007706334
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
204.45
ų
Cell a
7.5426
Å
Cell b
7.5426
Å
Cell c
5.4214
Å
α angle
71.54
°
β angle
71.54
°
γ angle
44.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSb(H3Pd)2
Ta
2.00 · 10.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2073
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-91.5521
eV
Raw total energy
-91.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
3.3369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_756_spg15

Decomposition

TaPd3 TaH5 Sb8Pd11 H4Pd

Computed at

2024-06-24 12:02:27.927599

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: agm007706334).

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 agm007706334
data_agm007706334
_cell_length_a     7.54260
_cell_length_b     7.54260
_cell_length_c     5.42139
_cell_angle_alpha  71.53599
_cell_angle_beta   71.53599
_cell_angle_gamma  44.87894
_cell_volume       204.45475
_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 0.17390 0.82610 0.25000 1.00000
  Ta2 Ta 0.82610 0.17390 0.75000 1.00000
  Sb1 Sb 0.68008 0.31992 0.25000 1.00000
  Sb2 Sb 0.31992 0.68008 0.75000 1.00000
  H1 H 0.89653 0.39119 0.63547 1.00000
  H2 H 0.60881 0.10347 0.86453 1.00000
  H3 H 0.10347 0.60881 0.36453 1.00000
  H4 H 0.39119 0.89653 0.13547 1.00000
  H5 H 0.34408 0.14707 0.64296 1.00000
  H6 H 0.85293 0.65592 0.85704 1.00000
  H7 H 0.65592 0.85293 0.35704 1.00000
  H8 H 0.14707 0.34408 0.14296 1.00000
  H9 H 0.21178 0.57720 0.49706 1.00000
  H10 H 0.42280 0.78822 0.00294 1.00000
  H11 H 0.78822 0.42280 0.50294 1.00000
  H12 H 0.57720 0.21178 0.99706 1.00000
  Pd1 Pd 0.31065 0.04503 0.40861 1.00000
  Pd2 Pd 0.95497 0.68935 0.09139 1.00000
  Pd3 Pd 0.68935 0.95497 0.59139 1.00000
  Pd4 Pd 0.04503 0.31065 0.90861 1.00000
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