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KNaPa2Se5

Alexandria ALEX

Alex-ID: agm005176472 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
KNaPa2Se5
Alex-ID
agm005176472
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
505.35
ų
Cell a
7.9491
Å
Cell b
7.9491
Å
Cell c
9.7752
Å
α angle
113.99
°
β angle
113.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaPa2Se5
K
2.00 · 11.1%
Na
2.00 · 11.1%
Pa
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.3305
eV/atom
Corrected total energy
-101.6931
eV
Raw total energy
-101.6930
eV

Electronic Structure

Indirect band gap
0.0208
eV
Direct band gap
0.0208
eV
DOS at Fermi level
9.2731
Total magnetisation
4.0157
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

KPa2Se5 K2Na(PaSe3)2 Pa2Se3 Na2PaSe3

Computed at

2023-01-16 11:33:47.693672

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: agm005176472).

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 agm005176472
data_agm005176472
_cell_length_a     7.94912
_cell_length_b     7.94912
_cell_length_c     9.77524
_cell_angle_alpha  113.99109
_cell_angle_beta   113.99109
_cell_angle_gamma  90.00000
_cell_volume       505.35479
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Na1 Na 0.25000 0.75000 0.50000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.15722 0.34278 0.00000 1.00000
  Pa2 Pa 0.65722 0.15722 1.00000 1.00000
  Pa3 Pa 0.34278 0.84278 0.00000 1.00000
  Pa4 Pa 0.84278 0.65722 0.00000 1.00000
  Se1 Se 0.96512 0.46512 0.22924 1.00000
  Se2 Se 0.73588 0.23588 0.77076 1.00000
  Se3 Se 0.03488 0.53488 0.77076 1.00000
  Se4 Se 0.23588 0.03488 0.77076 1.00000
  Se5 Se 0.53488 0.73588 0.77076 1.00000
  Se6 Se 0.76412 0.96512 0.22924 1.00000
  Se7 Se 0.46512 0.26412 0.22924 1.00000
  Se8 Se 0.26412 0.76412 0.22924 1.00000
  Se9 Se 0.50000 0.50000 0.00000 1.00000
  Se10 Se 0.00000 0.00000 0.00000 1.00000
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