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Li(PdSe)4

Alexandria ALEX

Alex-ID: agm003597296 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Li(PdSe)4
Alex-ID
agm003597296
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
191.28
ų
Cell a
5.9060
Å
Cell b
5.9060
Å
Cell c
6.8928
Å
α angle
115.37
°
β angle
115.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PdSe)4
Li
1.00 · 11.1%
Pd
4.00 · 44.4%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
-0.2551
eV/atom
Corrected total energy
-38.9436
eV
Raw total energy
-38.9436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_0_spg121

Decomposition

Pd17Se15 Pd3Se2 Li2Se

Computed at

2022-04-04 22:17:53.976933

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: agm003597296).

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 agm003597296
data_agm003597296
_cell_length_a     5.90603
_cell_length_b     5.90603
_cell_length_c     6.89283
_cell_angle_alpha  115.36720
_cell_angle_beta   115.36720
_cell_angle_gamma  90.00000
_cell_volume       191.27662
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.27950 0.27950 0.55900 1.00000
  Pd4 Pd 0.72050 0.72050 0.44100 1.00000
  Se1 Se 0.63193 0.63193 0.73477 1.00000
  Se2 Se 0.36807 0.89717 0.26523 1.00000
  Se3 Se 0.10283 0.10283 0.73477 1.00000
  Se4 Se 0.89717 0.36807 0.26523 1.00000
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