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KLiPaSe3

Alexandria ALEX

Alex-ID: agm019016004 · Space group: P2_1/m (#11)

Basic Information

Formula
KLiPaSe3
Alex-ID
agm019016004
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
369.83
ų
Cell a
8.3918
Å
Cell b
4.2563
Å
Cell c
10.8813
Å
α angle
90.00
°
β angle
107.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiPaSe3
K
2.00 · 16.7%
Li
2.00 · 16.7%
Pa
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.3571
eV/atom
Corrected total energy
-62.2587
eV
Raw total energy
-62.2587
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0193
eV
DOS at Fermi level
10.3128
Total magnetisation
2.0067
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

K2Pa2Se5 Li2Se

Computed at

2025-02-27 14:35:00

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: agm019016004).

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 agm019016004
data_agm019016004
_cell_length_a     8.39180
_cell_length_b     4.25627
_cell_length_c     10.88132
_cell_angle_alpha  90.00000
_cell_angle_beta   107.90837
_cell_angle_gamma  90.00000
_cell_volume       369.82515
_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
  K1 K 0.15198 0.75000 0.69187 1.00000
  K2 K 0.84802 0.25000 0.30813 1.00000
  Li1 Li 0.87509 0.75000 0.92588 1.00000
  Li2 Li 0.12491 0.25000 0.07412 1.00000
  Pa1 Pa 0.36320 0.75000 0.33261 1.00000
  Pa2 Pa 0.63680 0.25000 0.66739 1.00000
  Se1 Se 0.44124 0.25000 0.18982 1.00000
  Se2 Se 0.55876 0.75000 0.81018 1.00000
  Se3 Se 0.03369 0.75000 0.17064 1.00000
  Se4 Se 0.96631 0.25000 0.82936 1.00000
  Se5 Se 0.29061 0.25000 0.49319 1.00000
  Se6 Se 0.70939 0.75000 0.50681 1.00000
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