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K2Ce2PrSe6

Alexandria ALEX

Alex-ID: agm011513467 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Ce2PrSe6
Alex-ID
agm011513467
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.78
ų
Cell a
7.4932
Å
Cell b
7.4932
Å
Cell c
8.1623
Å
α angle
81.36
°
β angle
98.64
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce2PrSe6
K
2.00 · 18.2%
Ce
2.00 · 18.2%
Pr
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7075
eV/atom
Corrected total energy
-58.5823
eV
Raw total energy
-58.5822
eV

Electronic Structure

Indirect band gap
0.0216
eV
Direct band gap
0.0230
eV
DOS at Fermi level
6.2163
Total magnetisation
1.0226
μB

Additional Information

Prototype ID

AB2C2D6_992_spg2

Decomposition

K2Ce2PrSe6

Computed at

2024-12-05 09:01:03

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: agm011513467).

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 agm011513467
data_agm011513467
_cell_length_a     7.49319
_cell_length_b     7.49319
_cell_length_c     8.16227
_cell_angle_alpha  81.35840
_cell_angle_beta   98.64160
_cell_angle_gamma  59.82499
_cell_volume       377.78041
_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 0.83431 0.83431 0.00000 1.00000
  K2 K 0.16569 0.16569 0.00000 1.00000
  Ce1 Ce 0.33425 0.33425 0.50000 1.00000
  Ce2 Ce 0.66575 0.66575 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.27170 0.72830 0.29642 1.00000
  Se2 Se 0.59341 0.06376 0.29806 1.00000
  Se3 Se 0.72830 0.27170 0.70358 1.00000
  Se4 Se 0.93624 0.40659 0.29806 1.00000
  Se5 Se 0.40659 0.93624 0.70194 1.00000
  Se6 Se 0.06376 0.59341 0.70194 1.00000
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