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K(PaSe3)2

Alexandria ALEX

Alex-ID: agm005809320 · Space group: C2/m (#12)

Basic Information

Formula
K(PaSe3)2
Alex-ID
agm005809320
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.97
ų
Cell a
7.4697
Å
Cell b
7.4697
Å
Cell c
8.4970
Å
α angle
76.74
°
β angle
76.74
°
γ angle
124.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(PaSe3)2
K
1.00 · 11.1%
Pa
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-1.1737
eV/atom
Corrected total energy
-51.6063
eV
Raw total energy
-51.6063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2578_spg12

Decomposition

KPaSe3 PaSe3

Computed at

2023-07-08 07:48:47.128394

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: agm005809320).

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 agm005809320
data_agm005809320
_cell_length_a     7.46971
_cell_length_b     7.46971
_cell_length_c     8.49699
_cell_angle_alpha  76.73644
_cell_angle_beta   76.73646
_cell_angle_gamma  124.50485
_cell_volume       339.96568
_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 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.34103 0.15897 0.50000 1.00000
  Pa2 Pa 0.65897 0.84103 0.50000 1.00000
  Se1 Se 0.88516 0.98713 0.71601 1.00000
  Se2 Se 0.51287 0.61484 0.28399 1.00000
  Se3 Se 0.11484 0.01287 0.28399 1.00000
  Se4 Se 0.48713 0.38516 0.71601 1.00000
  Se5 Se 0.25294 0.75294 0.71891 1.00000
  Se6 Se 0.74706 0.24706 0.28108 1.00000
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