Navigation

HEAS Data Platform · Materials Science Database

Tl(H2Pd)2

Alexandria ALEX

Alex-ID: agm006523637 · Space group: Pm (#6)

Basic Information

Formula
Tl(H2Pd)2
Alex-ID
agm006523637
Elements
3
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
166.33
ų
Cell a
3.6338
Å
Cell b
7.4677
Å
Cell c
6.1396
Å
α angle
90.00
°
β angle
93.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(H2Pd)2
Tl
2.00 · 14.3%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-51.1259
eV
Raw total energy
-51.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1121
eV
DOS at Fermi level
1.5932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_303_spg129

Decomposition

H4Pd TlH3 TlHPd3

Computed at

2025-05-27 16:55:48

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: agm006523637).

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 agm006523637
data_agm006523637
_cell_length_a     3.63380
_cell_length_b     7.46767
_cell_length_c     6.13963
_cell_angle_alpha  90.00000
_cell_angle_beta   93.31350
_cell_angle_gamma  90.00000
_cell_volume       166.32654
_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 0.00912 0.00000 0.81776 1.00000
  Tl2 Tl 0.99794 0.50000 0.19611 1.00000
  H1 H 0.62146 0.35368 0.46262 1.00000
  H2 H 0.62146 0.64632 0.46262 1.00000
  H3 H 0.37356 0.14077 0.53315 1.00000
  H4 H 0.37356 0.85923 0.53315 1.00000
  H5 H 0.18911 0.00000 0.20602 1.00000
  H6 H 0.79645 0.50000 0.77576 1.00000
  H7 H 0.51334 0.27638 0.00589 1.00000
  H8 H 0.51334 0.72362 0.00589 1.00000
  Pd1 Pd 0.53625 0.69715 0.72839 1.00000
  Pd2 Pd 0.45345 0.19412 0.27088 1.00000
  Pd3 Pd 0.53625 0.30285 0.72839 1.00000
  Pd4 Pd 0.45345 0.80588 0.27088 1.00000
Get direct link