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K2Pa(SbSe3)2

Alexandria ALEX

Alex-ID: agm004585017 · Space group: C2/m (#12)

Basic Information

Formula
K2Pa(SbSe3)2
Alex-ID
agm004585017
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.93
ų
Cell a
7.3092
Å
Cell b
7.3092
Å
Cell c
8.2242
Å
α angle
98.92
°
β angle
98.92
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pa(SbSe3)2
K
2.00 · 18.2%
Pa
1.00 · 9.1%
Sb
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.8944
eV/atom
Corrected total energy
-50.7295
eV
Raw total energy
-50.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
5.4930
Total magnetisation
1.0450
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2Sb8Se13 KPaSe3 KSbSe2 Sb

Computed at

2022-06-23 22:50:25.893295

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: agm004585017).

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 agm004585017
data_agm004585017
_cell_length_a     7.30917
_cell_length_b     7.30917
_cell_length_c     8.22418
_cell_angle_alpha  98.91506
_cell_angle_beta   98.91506
_cell_angle_gamma  119.72468
_cell_volume       362.92577
_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 0.83044 0.16956 0.00000 1.00000
  K2 K 0.16956 0.83044 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.33095 0.66905 0.50000 1.00000
  Sb2 Sb 0.66905 0.33095 0.50000 1.00000
  Se1 Se 0.74531 0.74531 0.69984 1.00000
  Se2 Se 0.06757 0.39717 0.70021 1.00000
  Se3 Se 0.25469 0.25469 0.30016 1.00000
  Se4 Se 0.39717 0.06757 0.70021 1.00000
  Se5 Se 0.93243 0.60283 0.29979 1.00000
  Se6 Se 0.60283 0.93243 0.29979 1.00000
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