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Pa2Tl2PdSe6

Alexandria ALEX

Alex-ID: agm004584804 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Tl2PdSe6
Alex-ID
agm004584804
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.51
ų
Cell a
7.1372
Å
Cell b
7.1372
Å
Cell c
8.2191
Å
α angle
97.23
°
β angle
97.23
°
γ angle
123.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Tl2PdSe6
Pa
2.00 · 18.2%
Tl
2.00 · 18.2%
Pd
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.9353
eV/atom
Corrected total energy
-60.1542
eV
Raw total energy
-60.1542
eV

Electronic Structure

Indirect band gap
0.3501
eV
Direct band gap
0.3783
eV
DOS at Fermi level
0.5900
Total magnetisation
0.2456
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

PaTlSe3 PaTlPdSe3

Computed at

2022-06-24 22:15:01.617364

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: agm004584804).

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 agm004584804
data_agm004584804
_cell_length_a     7.13725
_cell_length_b     7.13725
_cell_length_c     8.21913
_cell_angle_alpha  97.22995
_cell_angle_beta   97.22995
_cell_angle_gamma  123.04494
_cell_volume       338.51401
_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
  Pa1 Pa 0.33816 0.66184 0.50000 1.00000
  Pa2 Pa 0.66184 0.33816 0.50000 1.00000
  Tl1 Tl 0.84274 0.15726 0.00000 1.00000
  Tl2 Tl 0.15726 0.84274 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73926 0.73926 0.68874 1.00000
  Se2 Se 0.05956 0.42408 0.70856 1.00000
  Se3 Se 0.26074 0.26074 0.31126 1.00000
  Se4 Se 0.42408 0.05956 0.70856 1.00000
  Se5 Se 0.94044 0.57592 0.29144 1.00000
  Se6 Se 0.57592 0.94044 0.29144 1.00000
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