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TcH6Pd

Alexandria ALEX

Alex-ID: agm080974034 · Space group: Cm (#8)

Basic Information

Formula
TcH6Pd
Alex-ID
agm080974034
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
61.03
ų
Cell a
2.9033
Å
Cell b
4.8208
Å
Cell c
5.0638
Å
α angle
64.99
°
β angle
73.65
°
γ angle
90.12
°

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
0.1513
eV/atom
Formation energy
0.0603
eV/atom
Corrected total energy
-34.5146
eV
Raw total energy
-34.5146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
2.8324
Total magnetisation
0.2053
μB

Additional Information

Prototype ID

ABC6_1215_spg1

Decomposition

H4Pd Tc4H3 H2

Computed at

2025-06-26 23:22:19

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: agm080974034).

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 agm080974034
data_agm080974034
_cell_length_a     2.90330
_cell_length_b     4.82081
_cell_length_c     5.06382
_cell_angle_alpha  64.98540
_cell_angle_beta   73.64755
_cell_angle_gamma  90.12179
_cell_volume       61.02700
_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 0.23170 0.83050 0.91251 1.00000
  H1 H 0.21378 0.44970 0.94631 1.00000
  H2 H 0.39100 0.17897 0.58872 1.00000
  H3 H 0.60055 0.63490 0.17900 1.00000
  H4 H 0.82869 0.78898 0.71543 1.00000
  H5 H 0.39797 0.81125 0.57534 1.00000
  H6 H 0.74586 0.09103 0.88771 1.00000
  Pd1 Pd 0.59044 0.21468 0.19499 1.00000
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