Navigation

HEAS Data Platform · Materials Science Database

TlH6Pd5

Alexandria ALEX

Alex-ID: agm006571902 · Space group: C2/m (#12)

Basic Information

Formula
TlH6Pd5
Alex-ID
agm006571902
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.86
ų
Cell a
6.0646
Å
Cell b
6.0646
Å
Cell c
5.1299
Å
α angle
77.39
°
β angle
77.39
°
γ angle
124.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH6Pd5
Tl
1.00 · 8.3%
H
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.1012
eV/atom
Corrected total energy
-48.9829
eV
Raw total energy
-48.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_60_spg12

Decomposition

H4Pd HPd TlHPd3

Computed at

2024-02-28 15:47:34.067957

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: agm006571902).

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 agm006571902
data_agm006571902
_cell_length_a     6.06457
_cell_length_b     6.06457
_cell_length_c     5.12986
_cell_angle_alpha  77.39253
_cell_angle_beta   77.39253
_cell_angle_gamma  124.70977
_cell_volume       136.86415
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.61147 0.09259 0.25279 1.00000
  H2 H 0.90741 0.38853 0.74721 1.00000
  H3 H 0.64982 0.64982 0.73883 1.00000
  H4 H 0.35018 0.35018 0.26117 1.00000
  H5 H 0.09259 0.61147 0.25279 1.00000
  H6 H 0.38853 0.90741 0.74721 1.00000
  Pd1 Pd 0.23916 0.76084 0.50000 1.00000
  Pd2 Pd 0.36836 0.63164 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.63164 0.36836 0.00000 1.00000
  Pd5 Pd 0.76084 0.23916 0.50000 1.00000
Get direct link