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K3La3PaSe8

Alexandria ALEX

Alex-ID: agm004691965 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3La3PaSe8
Alex-ID
agm004691965
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
519.97
ų
Cell a
8.7991
Å
Cell b
8.7989
Å
Cell c
9.2721
Å
α angle
118.34
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3La3PaSe8
K
3.00 · 20.0%
La
3.00 · 20.0%
Pa
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.7353
eV/atom
Corrected total energy
-81.5421
eV
Raw total energy
-81.5421
eV

Electronic Structure

Indirect band gap
0.2226
eV
Direct band gap
0.2226
eV
DOS at Fermi level
2.8194
Total magnetisation
1.0390
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

K2Pa2Se5 KLaSe2 La2PaSe5

Computed at

2023-02-08 14:40:16.801487

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: agm004691965).

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 agm004691965
data_agm004691965
_cell_length_a     8.79912
_cell_length_b     8.79894
_cell_length_c     9.27209
_cell_angle_alpha  118.34098
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00067
_cell_volume       519.96643
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26296 0.52592 0.28900 1.00000
  Se2 Se 0.73704 0.47408 0.71100 1.00000
  Se3 Se 0.77356 0.54712 0.29815 1.00000
  Se4 Se 0.22644 0.45288 0.70185 1.00000
  Se5 Se 0.77357 0.02445 0.29815 1.00000
  Se6 Se 0.22643 0.97555 0.70185 1.00000
  Se7 Se 0.25088 0.02445 0.29815 1.00000
  Se8 Se 0.74912 0.97555 0.70185 1.00000
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