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K2Ce(NiSe2)2

Alexandria ALEX

Alex-ID: agm011470104 · Space group: C2/m (#12)

Basic Information

Formula
K2Ce(NiSe2)2
Alex-ID
agm011470104
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
226.08
ų
Cell a
9.1321
Å
Cell b
9.1321
Å
Cell c
7.9510
Å
α angle
53.33
°
β angle
53.33
°
γ angle
25.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce(NiSe2)2
K
2.00 · 22.2%
Ce
1.00 · 11.1%
Ni
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-1.0393
eV/atom
Corrected total energy
-43.0219
eV
Raw total energy
-43.0219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
8.6598
Total magnetisation
1.4614
μB

Additional Information

Prototype ID

AB2C2D4_490_spg2

Decomposition

K2CeSe3 Ni3Se2 Ni

Computed at

2024-05-10 02:23:05.777716

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: agm011470104).

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 agm011470104
data_agm011470104
_cell_length_a     9.13213
_cell_length_b     9.13213
_cell_length_c     7.95098
_cell_angle_alpha  53.33328
_cell_angle_beta   53.33328
_cell_angle_gamma  25.54693
_cell_volume       226.07877
_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 0.13355 0.13355 0.29296 1.00000
  K2 K 0.86645 0.86645 0.70704 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.68580 0.68580 0.62098 1.00000
  Ni2 Ni 0.31420 0.31420 0.37902 1.00000
  Se1 Se 0.20432 0.20432 0.76232 1.00000
  Se2 Se 0.79568 0.79568 0.23768 1.00000
  Se3 Se 0.52539 0.52539 0.71254 1.00000
  Se4 Se 0.47461 0.47461 0.28746 1.00000
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