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K4PrSe8

Alexandria ALEX

Alex-ID: agm097523901 · Space group: P1 (#1)

Basic Information

Formula
K4PrSe8
Alex-ID
agm097523901
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
475.12
ų
Cell a
5.3037
Å
Cell b
10.7563
Å
Cell c
10.0209
Å
α angle
62.05
°
β angle
88.51
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4PrSe8
K
4.00 · 30.8%
Pr
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.8785
eV/atom
Corrected total energy
-48.5377
eV
Raw total energy
-48.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1503_spg1

Decomposition

KPrSe2 K2Se3 K2Se5

Computed at

2025-06-16 05:40:13

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: agm097523901).

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 agm097523901
data_agm097523901
_cell_length_a     5.30370
_cell_length_b     10.75634
_cell_length_c     10.02090
_cell_angle_alpha  62.05222
_cell_angle_beta   88.50660
_cell_angle_gamma  106.63444
_cell_volume       475.12196
_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 0.89005 0.74903 0.95353 1.00000
  K2 K 0.21716 0.41316 0.02479 1.00000
  K3 K 0.03292 0.41852 0.50093 1.00000
  K4 K 0.99831 0.94730 0.48043 1.00000
  Pr1 Pr 0.55787 0.06299 0.99905 1.00000
  Se1 Se 0.61092 0.15254 0.24761 1.00000
  Se2 Se 0.35985 0.72999 0.15908 1.00000
  Se3 Se 0.41293 0.78650 0.73621 1.00000
  Se4 Se 0.11676 0.14477 0.83244 1.00000
  Se5 Se 0.42196 0.82455 0.33356 1.00000
  Se6 Se 0.69359 0.39280 0.22932 1.00000
  Se7 Se 0.51674 0.36124 0.77967 1.00000
  Se8 Se 0.67092 0.01662 0.72339 1.00000
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