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Li10Si(PSe6)2

Alexandria ALEX

Alex-ID: agm003282575 · Space group: P4_2mc (#105)

Alexandria Database API

Basic Information

Formula
Li10Si(PSe6)2
Alex-ID
agm003282575
Elements
4
Sites
50
Space group
P4_2mc (#105)
Crystal system
tetragonal
Volume
1,143.53
ų
Cell a
9.2563
Å
Cell b
9.2563
Å
Cell c
13.3467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li10Si(PSe6)2
Li
20.00 · 40.0%
Si
2.00 · 4.0%
P
4.00 · 8.0%
Se
24.00 · 48.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.8370
eV/atom
Corrected total energy
-196.3846
eV
Raw total energy
-196.3846
eV

Electronic Structure

Indirect band gap
1.3944
eV
Direct band gap
1.5158
eV
DOS at Fermi level
-0.0023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10D12_2_spg105

Decomposition

Li2SiSe3 Li3PSe4 Li2Se

Computed at

2022-05-14 11:56:56.873680

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: agm003282575).

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 agm003282575
data_agm003282575
_cell_length_a     9.25631
_cell_length_b     9.25631
_cell_length_c     13.34669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1143.53487
_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 0.24012 0.27220 0.29438 1.00000
  Li2 Li 0.75988 0.72780 0.29438 1.00000
  Li3 Li 0.27220 0.75988 0.79438 1.00000
  Li4 Li 0.72780 0.24012 0.79438 1.00000
  Li5 Li 0.24012 0.72780 0.29438 1.00000
  Li6 Li 0.75988 0.27220 0.29438 1.00000
  Li7 Li 0.27220 0.24012 0.79438 1.00000
  Li8 Li 0.72780 0.75988 0.79438 1.00000
  Li9 Li 0.00000 0.00000 0.94481 1.00000
  Li10 Li 0.00000 0.00000 0.44481 1.00000
  Li11 Li 0.50000 0.50000 0.55007 1.00000
  Li12 Li 0.50000 0.50000 0.05007 1.00000
  Li13 Li 0.25918 0.74283 0.02590 1.00000
  Li14 Li 0.74082 0.25717 0.02590 1.00000
  Li15 Li 0.25717 0.25918 0.52590 1.00000
  Li16 Li 0.74283 0.74082 0.52590 1.00000
  Li17 Li 0.25717 0.74082 0.52590 1.00000
  Li18 Li 0.74283 0.25918 0.52590 1.00000
  Li19 Li 0.25918 0.25717 0.02590 1.00000
  Li20 Li 0.74082 0.74283 0.02590 1.00000
  Si1 Si 0.50000 0.50000 0.80309 1.00000
  Si2 Si 0.50000 0.50000 0.30309 1.00000
  P1 P 0.00000 0.00000 0.68774 1.00000
  P2 P 0.00000 0.00000 0.18774 1.00000
  P3 P 0.00000 0.50000 0.50661 1.00000
  P4 P 0.50000 0.00000 0.00661 1.00000
  Se1 Se 0.00000 0.69909 0.40990 1.00000
  Se2 Se 0.00000 0.30091 0.40990 1.00000
  Se3 Se 0.30091 0.00000 0.90990 1.00000
  Se4 Se 0.69909 0.00000 0.90990 1.00000
  Se5 Se 0.50000 0.19481 0.10314 1.00000
  Se6 Se 0.50000 0.80519 0.10314 1.00000
  Se7 Se 0.19481 0.50000 0.60314 1.00000
  Se8 Se 0.80519 0.50000 0.60314 1.00000
  Se9 Se 0.00000 0.79729 0.09554 1.00000
  Se10 Se 0.00000 0.20271 0.09554 1.00000
  Se11 Se 0.20271 0.00000 0.59554 1.00000
  Se12 Se 0.79729 0.00000 0.59554 1.00000
  Se13 Se 0.50000 0.29346 0.40285 1.00000
  Se14 Se 0.50000 0.70654 0.40285 1.00000
  Se15 Se 0.29346 0.50000 0.90285 1.00000
  Se16 Se 0.70654 0.50000 0.90285 1.00000
  Se17 Se 0.00000 0.19710 0.78276 1.00000
  Se18 Se 0.00000 0.80290 0.78276 1.00000
  Se19 Se 0.80290 0.00000 0.28276 1.00000
  Se20 Se 0.19710 0.00000 0.28276 1.00000
  Se21 Se 0.50000 0.70119 0.70269 1.00000
  Se22 Se 0.50000 0.29881 0.70269 1.00000
  Se23 Se 0.70119 0.50000 0.20269 1.00000
  Se24 Se 0.29881 0.50000 0.20269 1.00000
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