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TlH8Pd3

Alexandria ALEX

Alex-ID: agm007601239 · Space group: P-1 (#2)

Basic Information

Formula
TlH8Pd3
Alex-ID
agm007601239
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.88
ų
Cell a
4.9922
Å
Cell b
5.4787
Å
Cell c
5.7376
Å
α angle
62.10
°
β angle
63.15
°
γ angle
61.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH8Pd3
Tl
1.00 · 8.3%
H
8.00 · 66.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
0.0545
eV/atom
Corrected total energy
-43.2088
eV
Raw total energy
-43.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_226_spg148

Decomposition

H4Pd TlH3 TlHPd3

Computed at

2025-05-28 04:06:22

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: agm007601239).

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 agm007601239
data_agm007601239
_cell_length_a     4.99215
_cell_length_b     5.47866
_cell_length_c     5.73763
_cell_angle_alpha  62.10421
_cell_angle_beta   63.14650
_cell_angle_gamma  61.96021
_cell_volume       116.88341
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.82812 0.80128 0.54739 1.00000
  H2 H 0.92342 0.35480 0.77063 1.00000
  H3 H 0.17188 0.19872 0.45261 1.00000
  H4 H 0.39530 0.91784 0.78542 1.00000
  H5 H 0.60470 0.08216 0.21458 1.00000
  H6 H 0.89392 0.92001 0.79664 1.00000
  H7 H 0.10608 0.07999 0.20336 1.00000
  H8 H 0.07658 0.64520 0.22937 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.73258 0.66264 0.87892 1.00000
  Pd3 Pd 0.26742 0.33736 0.12108 1.00000
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