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K2CeLuSe4

Alexandria ALEX

Alex-ID: agm093413435 · Space group: P2/m (#10)

Basic Information

Formula
K2CeLuSe4
Alex-ID
agm093413435
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
241.66
ų
Cell a
7.3888
Å
Cell b
4.2624
Å
Cell c
8.0593
Å
α angle
90.00
°
β angle
107.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeLuSe4
K
2.00 · 25.0%
Ce
1.00 · 12.5%
Lu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-1.6971
eV/atom
Corrected total energy
-40.1988
eV
Raw total energy
-40.1988
eV

Electronic Structure

Indirect band gap
0.0977
eV
Direct band gap
0.1118
eV
DOS at Fermi level
5.5497
Total magnetisation
1.0066
μB

Additional Information

Prototype ID

ABC2D4_163_spg10

Decomposition

KCeSe2 KLuSe2

Computed at

2025-07-01 04:17:09

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: agm093413435).

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 agm093413435
data_agm093413435
_cell_length_a     7.38880
_cell_length_b     4.26239
_cell_length_c     8.05926
_cell_angle_alpha  90.00000
_cell_angle_beta   107.80499
_cell_angle_gamma  90.00000
_cell_volume       241.66102
_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 0.00000 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Lu1 Lu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.75132 0.50000 0.79243 1.00000
  Se2 Se 0.24868 0.50000 0.20757 1.00000
  Se3 Se 0.72310 0.00000 0.20284 1.00000
  Se4 Se 0.27690 0.00000 0.79716 1.00000
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