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KPaSe3

Alexandria ALEX

Alex-ID: agm078969326 · Space group: P2/m (#10)

Basic Information

Formula
KPaSe3
Alex-ID
agm078969326
Elements
3
Sites
5
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.34
ų
Cell a
5.4722
Å
Cell b
4.1645
Å
Cell c
7.2948
Å
α angle
90.00
°
β angle
95.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPaSe3
K
1.00 · 20.0%
Pa
1.00 · 20.0%
Se
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-1.3339
eV/atom
Corrected total energy
-27.7421
eV
Raw total energy
-27.7421
eV

Electronic Structure

Indirect band gap
0.8508
eV
Direct band gap
0.9370
eV
DOS at Fermi level
-0.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

KPaSe3

Computed at

2025-04-14 11:02:39

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: agm078969326).

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 agm078969326
data_agm078969326
_cell_length_a     5.47218
_cell_length_b     4.16451
_cell_length_c     7.29480
_cell_angle_alpha  90.00000
_cell_angle_beta   95.97579
_cell_angle_gamma  90.00000
_cell_volume       165.33731
_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 0.33307 0.50000 0.97948 1.00000
  Pa1 Pa 0.82759 0.50000 0.48240 1.00000
  Se1 Se 0.32754 0.50000 0.48193 1.00000
  Se2 Se 0.87015 0.00000 0.74032 1.00000
  Se3 Se 0.78481 0.00000 0.22494 1.00000
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