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KBa2PaSe5

Alexandria ALEX

Alex-ID: agm005178279 · Space group: Immm (#71)

Basic Information

Formula
KBa2PaSe5
Alex-ID
agm005178279
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
336.05
ų
Cell a
5.4312
Å
Cell b
7.9497
Å
Cell c
9.1517
Å
α angle
115.74
°
β angle
107.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2PaSe5
K
1.00 · 11.1%
Ba
2.00 · 22.2%
Pa
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-1.6602
eV/atom
Corrected total energy
-46.8410
eV
Raw total energy
-46.8410
eV

Electronic Structure

Indirect band gap
1.0655
eV
Direct band gap
1.1602
eV
DOS at Fermi level
-0.0119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ba5(PaSe4)3 BaSe2 K3Ba2PaSe6 BaSe

Computed at

2023-01-09 10:12:00.757877

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: agm005178279).

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 agm005178279
data_agm005178279
_cell_length_a     5.43118
_cell_length_b     7.94974
_cell_length_c     9.15171
_cell_angle_alpha  115.74273
_cell_angle_beta   107.26132
_cell_angle_gamma  90.00000
_cell_volume       336.05500
_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
  Ba1 Ba 0.21036 0.21036 0.42072 1.00000
  Ba2 Ba 0.78964 0.78964 0.57928 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.63135 0.89509 0.26270 1.00000
  Se2 Se 0.36865 0.10491 0.73730 1.00000
  Se3 Se 0.36865 0.63240 0.73730 1.00000
  Se4 Se 0.63135 0.36760 0.26270 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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