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LiPaSeN

Alexandria ALEX

Alex-ID: agm005191377 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiPaSeN
Alex-ID
agm005191377
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.30
ų
Cell a
3.9760
Å
Cell b
3.9760
Å
Cell c
10.7159
Å
α angle
79.31
°
β angle
79.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPaSeN
Li
2.00 · 25.0%
Pa
2.00 · 25.0%
Se
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-1.6361
eV/atom
Corrected total energy
-58.8003
eV
Raw total energy
-58.8003
eV

Electronic Structure

Indirect band gap
0.1316
eV
Direct band gap
0.3334
eV
DOS at Fermi level
4.0681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

Pa2SeN2 Li2Se

Computed at

2022-07-10 13:46:00.062690

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: agm005191377).

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 agm005191377
data_agm005191377
_cell_length_a     3.97603
_cell_length_b     3.97603
_cell_length_c     10.71589
_cell_angle_alpha  79.30852
_cell_angle_beta   79.30852
_cell_angle_gamma  60.00000
_cell_volume       143.30375
_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 0.80552 0.80552 0.58343 1.00000
  Li2 Li 0.19448 0.19448 0.41657 1.00000
  Pa1 Pa 0.62353 0.62353 0.12941 1.00000
  Pa2 Pa 0.37647 0.37647 0.87059 1.00000
  Se1 Se 0.10981 0.10981 0.67056 1.00000
  Se2 Se 0.89019 0.89019 0.32944 1.00000
  N1 N 0.69333 0.69333 0.92001 1.00000
  N2 N 0.30667 0.30667 0.07999 1.00000
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