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CsK3(PaSe3)4

Alexandria ALEX

Alex-ID: agm044647641 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
CsK3(PaSe3)4
Alex-ID
agm044647641
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
658.16
ų
Cell a
9.4911
Å
Cell b
9.4911
Å
Cell c
9.4911
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK3(PaSe3)4
Cs
1.00 · 5.0%
K
3.00 · 15.0%
Pa
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.3812
eV/atom
Corrected total energy
-111.6685
eV
Raw total energy
-111.6685
eV

Electronic Structure

Indirect band gap
0.9886
eV
Direct band gap
0.9886
eV
DOS at Fermi level
-0.1382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_376_spg229

Decomposition

CsPaSe3 KPaSe3

Computed at

2024-11-15 02:18:20.567093

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: agm044647641).

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 agm044647641
data_agm044647641
_cell_length_a     9.49113
_cell_length_b     9.49113
_cell_length_c     9.49113
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       658.16100
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.50000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.04981 0.27486 0.77495 1.00000
  Se2 Se 0.95019 0.72514 0.22505 1.00000
  Se3 Se 0.50009 0.72514 0.77495 1.00000
  Se4 Se 0.22505 0.95019 0.72514 1.00000
  Se5 Se 0.27486 0.77495 0.04981 1.00000
  Se6 Se 0.27486 0.22505 0.49991 1.00000
  Se7 Se 0.22505 0.49991 0.27486 1.00000
  Se8 Se 0.72514 0.22505 0.95019 1.00000
  Se9 Se 0.49991 0.27486 0.22505 1.00000
  Se10 Se 0.77495 0.04981 0.27486 1.00000
  Se11 Se 0.72514 0.77495 0.50009 1.00000
  Se12 Se 0.77495 0.50009 0.72514 1.00000
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