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Li5PaSe6

Alexandria ALEX

Alex-ID: agm003676534 · Space group: C2/m (#12)

Basic Information

Formula
Li5PaSe6
Alex-ID
agm003676534
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.48
ų
Cell a
6.8200
Å
Cell b
6.6639
Å
Cell c
6.7539
Å
α angle
60.44
°
β angle
80.46
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5PaSe6
Li
5.00 · 41.7%
Pa
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-1.0845
eV/atom
Corrected total energy
-53.0257
eV
Raw total energy
-53.0256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
12.6274
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Li3PaSe4 Se Li2Se

Computed at

2022-04-09 23:06:52.541365

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: agm003676534).

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 agm003676534
data_agm003676534
_cell_length_a     6.82005
_cell_length_b     6.66394
_cell_length_c     6.75387
_cell_angle_alpha  60.43947
_cell_angle_beta   80.45851
_cell_angle_gamma  70.36681
_cell_volume       251.47559
_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 0.50000 0.16722 0.66556 1.00000
  Li2 Li 1.00000 0.33156 0.33688 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.66844 0.66312 1.00000
  Li5 Li 0.50000 0.83278 0.33444 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.74531 0.08601 0.33279 1.00000
  Se2 Se 0.25469 0.58120 0.33279 1.00000
  Se3 Se 0.24932 0.25129 0.00000 1.00000
  Se4 Se 0.75068 0.74871 1.00000 1.00000
  Se5 Se 0.74531 0.41880 0.66721 1.00000
  Se6 Se 0.25469 0.91399 0.66721 1.00000
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