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Ta2ReH6Pd

Alexandria ALEX

Alex-ID: agm007315596 · Space group: P-1 (#2)

Basic Information

Formula
Ta2ReH6Pd
Alex-ID
agm007315596
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.39
ų
Cell a
4.6934
Å
Cell b
4.9819
Å
Cell c
5.0468
Å
α angle
67.62
°
β angle
64.74
°
γ angle
62.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2ReH6Pd
Ta
2.00 · 20.0%
Re
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-0.0266
eV/atom
Corrected total energy
-61.0508
eV
Raw total energy
-61.0508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_249_spg2

Decomposition

TaH5 TaPd3 H4Pd TaRe

Computed at

2024-03-15 23:09:07.783984

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: agm007315596).

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 agm007315596
data_agm007315596
_cell_length_a     4.69341
_cell_length_b     4.98185
_cell_length_c     5.04679
_cell_angle_alpha  67.62105
_cell_angle_beta   64.74287
_cell_angle_gamma  62.85244
_cell_volume       92.39291
_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 0.60241 0.63667 0.13409 1.00000
  Ta2 Ta 0.39759 0.36333 0.86591 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  H1 H 0.99418 0.73971 0.83001 1.00000
  H2 H 0.10201 0.84165 0.35469 1.00000
  H3 H 0.00582 0.26029 0.16999 1.00000
  H4 H 0.42691 0.80977 0.77491 1.00000
  H5 H 0.89799 0.15835 0.64531 1.00000
  H6 H 0.57309 0.19023 0.22509 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
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