Li10Si(PSe6)2

Alexandria ALEX

Alex-ID: agm006229934 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li10Si(PSe6)2

Alex-ID

agm006229934

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,161.54

Å³

Cell a

8.9407

Cell b

9.4654

Cell c

13.7321

α angle

91.72

β angle

89.56

γ angle

89.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li10Si(PSe6)2

20.00 · 40.0%

2.00 · 4.0%

4.00 · 8.0%

24.00 · 48.0%

Energy & Stability

Energy above hull

0.0129

eV/atom

Formation energy

-0.8495

eV/atom

Corrected total energy

-197.0116

Raw total energy

-197.0116

Electronic Structure

Indirect band gap

1.5946

Direct band gap

1.6112

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C10D12_4_spg1

Decomposition

Li2SiSe3 Li3PSe4 Li2Se

Computed at

2023-10-30 10:51:54

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: agm006229934).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006229934
data_agm006229934
_cell_length_a     8.94066
_cell_length_b     9.46539
_cell_length_c     13.73213
_cell_angle_alpha  91.72390
_cell_angle_beta   89.55763
_cell_angle_gamma  89.82825
_cell_volume       1161.54083
_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 0.98497 0.51115 0.95936 1.00000
  Li2 Li 0.96324 0.52158 0.42195 1.00000
  Li3 Li 0.51164 0.95411 0.53376 1.00000
  Li4 Li 0.49509 0.97766 0.04959 1.00000
  Li5 Li 0.25046 0.28954 0.14477 1.00000
  Li6 Li 0.76660 0.75491 0.27185 1.00000
  Li7 Li 0.21428 0.82476 0.76087 1.00000
  Li8 Li 0.23374 0.74929 0.25012 1.00000
  Li9 Li 0.76001 0.21694 0.35408 1.00000
  Li10 Li 0.45461 0.54516 0.75099 1.00000
  Li11 Li 0.22665 0.22134 0.35164 1.00000
  Li12 Li 0.68339 0.25789 0.89278 1.00000
  Li13 Li 0.23865 0.76266 0.01473 1.00000
  Li14 Li 0.72570 0.28102 0.14568 1.00000
  Li15 Li 0.77003 0.72399 0.68907 1.00000
  Li16 Li 0.28183 0.25966 0.87386 1.00000
  Li17 Li 0.74119 0.75600 0.01212 1.00000
  Li18 Li 0.24474 0.71877 0.48253 1.00000
  Li19 Li 0.78616 0.21344 0.64801 1.00000
  Li20 Li 0.24371 0.20825 0.63546 1.00000
  Si1 Si 0.98434 0.48208 0.18725 1.00000
  Si2 Si 0.50442 0.98918 0.82058 1.00000
  P1 P 0.99706 0.96593 0.50365 1.00000
  P2 P 0.48909 0.52312 0.99000 1.00000
  P3 P 0.02409 0.47722 0.68466 1.00000
  P4 P 0.48891 0.00880 0.30511 1.00000
  Se1 Se 0.99635 0.18425 0.45008 1.00000
  Se2 Se 0.00944 0.79344 0.38741 1.00000
  Se3 Se 0.28200 0.54551 0.90023 1.00000
  Se4 Se 0.68897 0.54316 0.89188 1.00000
  Se5 Se 0.48950 0.69412 0.10558 1.00000
  Se6 Se 0.48939 0.30482 0.04662 1.00000
  Se7 Se 0.20690 0.93807 0.59184 1.00000
  Se8 Se 0.79341 0.94734 0.59542 1.00000
  Se9 Se 0.98851 0.29980 0.07303 1.00000
  Se10 Se 0.98742 0.70127 0.11370 1.00000
  Se11 Se 0.23935 0.48827 0.59984 1.00000
  Se12 Se 0.82230 0.48582 0.58958 1.00000
  Se13 Se 0.49199 0.79341 0.36771 1.00000
  Se14 Se 0.48979 0.17894 0.42118 1.00000
  Se15 Se 0.28314 0.98777 0.90996 1.00000
  Se16 Se 0.71066 0.98705 0.91673 1.00000
  Se17 Se 0.99539 0.65940 0.79148 1.00000
  Se18 Se 0.02119 0.27318 0.76167 1.00000
  Se19 Se 0.77094 0.47090 0.28117 1.00000
  Se20 Se 0.19231 0.47376 0.28539 1.00000
  Se21 Se 0.50490 0.20204 0.74008 1.00000
  Se22 Se 0.49375 0.80905 0.70302 1.00000
  Se23 Se 0.69750 0.02262 0.21486 1.00000
  Se24 Se 0.28771 0.02864 0.21028 1.00000

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