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Tl2HPd6

Alexandria ALEX

Alex-ID: agm005809759 · Space group: Fm-3m (#225)

Basic Information

Formula
Tl2HPd6
Alex-ID
agm005809759
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
138.02
ų
Cell a
5.8009
Å
Cell b
5.8009
Å
Cell c
5.8006
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2HPd6
Tl
2.00 · 22.2%
H
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.2418
eV/atom
Corrected total energy
-41.3058
eV
Raw total energy
-41.3058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

TlPd3 TlHPd3

Computed at

2023-07-07 09:59:37.285876

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: agm005809759).

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 agm005809759
data_agm005809759
_cell_length_a     5.80087
_cell_length_b     5.80087
_cell_length_c     5.80064
_cell_angle_alpha  60.00083
_cell_angle_beta   60.00083
_cell_angle_gamma  59.99719
_cell_volume       138.02070
_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 0.24999 0.24999 0.24993 1.00000
  Tl2 Tl 0.75001 0.75001 0.75007 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.24859 0.24859 0.75112 1.00000
  Pd2 Pd 0.24876 0.75146 0.24854 1.00000
  Pd3 Pd 0.75124 0.24854 0.75146 1.00000
  Pd4 Pd 0.75146 0.24876 0.24854 1.00000
  Pd5 Pd 0.24854 0.75124 0.75146 1.00000
  Pd6 Pd 0.75141 0.75141 0.24888 1.00000
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