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Li2Ta2PdSe6

Alexandria ALEX

Alex-ID: agm004584367 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Ta2PdSe6
Alex-ID
agm004584367
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.25
ų
Cell a
6.4879
Å
Cell b
6.4879
Å
Cell c
6.8386
Å
α angle
96.58
°
β angle
96.58
°
γ angle
123.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ta2PdSe6
Li
2.00 · 18.2%
Ta
2.00 · 18.2%
Pd
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.7210
eV/atom
Corrected total energy
-61.6003
eV
Raw total energy
-61.6003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
6.5925
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li3TaSe4 Li9(TaSe2)14 Ta2Pd3Se8 Li2Se

Computed at

2022-06-24 03:02:04.466947

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: agm004584367).

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 agm004584367
data_agm004584367
_cell_length_a     6.48789
_cell_length_b     6.48789
_cell_length_c     6.83855
_cell_angle_alpha  96.57904
_cell_angle_beta   96.57904
_cell_angle_gamma  123.37821
_cell_volume       233.25353
_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
  Li1 Li 0.82479 0.17521 0.00000 1.00000
  Li2 Li 0.17521 0.82479 0.00000 1.00000
  Ta1 Ta 0.36592 0.63408 0.50000 1.00000
  Ta2 Ta 0.63408 0.36592 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74932 0.74932 0.76194 1.00000
  Se2 Se 0.04431 0.41146 0.71875 1.00000
  Se3 Se 0.25068 0.25068 0.23806 1.00000
  Se4 Se 0.41146 0.04431 0.71875 1.00000
  Se5 Se 0.95569 0.58854 0.28125 1.00000
  Se6 Se 0.58854 0.95569 0.28125 1.00000
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