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TcH6Pd

Alexandria ALEX

Alex-ID: agm080960171 · Space group: Pm (#6)

Basic Information

Formula
TcH6Pd
Alex-ID
agm080960171
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
56.61
ų
Cell a
3.2826
Å
Cell b
3.4253
Å
Cell c
5.0511
Å
α angle
94.65
°
β angle
90.03
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcH6Pd
Tc
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
0.0773
eV/atom
Corrected total energy
-34.3788
eV
Raw total energy
-34.3788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1132_spg2

Decomposition

H4Pd Tc4H3 H2

Computed at

2025-06-26 23:21:39

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: agm080960171).

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 agm080960171
data_agm080960171
_cell_length_a     3.28255
_cell_length_b     3.42528
_cell_length_c     5.05110
_cell_angle_alpha  94.64740
_cell_angle_beta   90.02571
_cell_angle_gamma  90.03645
_cell_volume       56.60612
_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
  Tc1 Tc 0.18717 0.14148 0.19272 1.00000
  H1 H 0.68930 0.93151 0.32771 1.00000
  H2 H 0.68822 0.24935 0.03833 1.00000
  H3 H 0.97320 0.43822 0.43355 1.00000
  H4 H 0.18735 0.08829 0.82437 1.00000
  H5 H 0.40054 0.43734 0.43482 1.00000
  H6 H 0.18711 0.60016 0.07452 1.00000
  Pd1 Pd 0.68712 0.11365 0.67397 1.00000
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