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KLa2PaSe5

Alexandria ALEX

Alex-ID: agm005178281 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
KLa2PaSe5
Alex-ID
agm005178281
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
297.79
ų
Cell a
5.3316
Å
Cell b
7.6018
Å
Cell c
8.6912
Å
α angle
115.93
°
β angle
107.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2PaSe5
K
1.00 · 11.1%
La
2.00 · 22.2%
Pa
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-1.6128
eV/atom
Corrected total energy
-52.4243
eV
Raw total energy
-52.4243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
6.2248
Total magnetisation
0.7429
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Pa5Se6 La2Se3 KLaSe2 La2PaSe5

Computed at

2023-01-09 10:18:57.832091

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: agm005178281).

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 agm005178281
data_agm005178281
_cell_length_a     5.33158
_cell_length_b     7.60184
_cell_length_c     8.69119
_cell_angle_alpha  115.93365
_cell_angle_beta   107.86188
_cell_angle_gamma  90.00000
_cell_volume       297.78605
_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 0.50000 0.00000 1.00000
  La1 La 0.20229 0.20229 0.40458 1.00000
  La2 La 0.79771 0.79771 0.59542 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.64789 0.90792 0.29578 1.00000
  Se2 Se 0.35211 0.09208 0.70422 1.00000
  Se3 Se 0.35211 0.61214 0.70422 1.00000
  Se4 Se 0.64789 0.38786 0.29578 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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