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TlH6Pd2Se

Alexandria ALEX

Alex-ID: agm007691656 · Space group: P1 (#1)

Basic Information

Formula
TlH6Pd2Se
Alex-ID
agm007691656
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.55
ų
Cell a
4.2277
Å
Cell b
5.4313
Å
Cell c
7.3939
Å
α angle
92.51
°
β angle
73.43
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH6Pd2Se
Tl
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-36.6741
eV
Raw total energy
-36.6741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3334_spg1

Decomposition

TlPd2Se3 TlH3Se H4Pd TlHPd3

Computed at

2025-05-29 06:26:17

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: agm007691656).

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 agm007691656
data_agm007691656
_cell_length_a     4.22770
_cell_length_b     5.43131
_cell_length_c     7.39385
_cell_angle_alpha  92.51146
_cell_angle_beta   73.42581
_cell_angle_gamma  90.03294
_cell_volume       162.55427
_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 0.37658 0.38809 0.50083 1.00000
  H1 H 0.93981 0.40815 0.83198 1.00000
  H2 H 0.48474 0.40774 0.83154 1.00000
  H3 H 0.93058 0.89388 0.36350 1.00000
  H4 H 0.04336 0.46256 0.17536 1.00000
  H5 H 0.98368 0.89479 0.25652 1.00000
  H6 H 0.05284 0.32715 0.14778 1.00000
  Pd1 Pd 0.73921 0.15136 0.77841 1.00000
  Pd2 Pd 0.73853 0.65825 0.77889 1.00000
  Se1 Se 0.21068 0.90802 0.83519 1.00000
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