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K2Ce2NpSe6

Alexandria ALEX

Alex-ID: agm004585352 · Space group: C2/m (#12)

Basic Information

Formula
K2Ce2NpSe6
Alex-ID
agm004585352
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.27
ų
Cell a
7.4165
Å
Cell b
7.4165
Å
Cell c
8.1663
Å
α angle
98.74
°
β angle
98.74
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce2NpSe6
K
2.00 · 18.2%
Ce
2.00 · 18.2%
Np
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.5410
eV/atom
Corrected total energy
-64.9070
eV
Raw total energy
-64.9070
eV

Electronic Structure

Indirect band gap
0.0361
eV
Direct band gap
0.0375
eV
DOS at Fermi level
17.3519
Total magnetisation
5.0016
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2(CeSe2)3 K2(NpSe2)3

Computed at

2022-06-23 22:53:26.571141

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: agm004585352).

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 agm004585352
data_agm004585352
_cell_length_a     7.41648
_cell_length_b     7.41648
_cell_length_c     8.16631
_cell_angle_alpha  98.74203
_cell_angle_beta   98.74203
_cell_angle_gamma  119.84188
_cell_volume       371.27429
_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 0.83208 0.16792 0.00000 1.00000
  K2 K 0.16792 0.83208 0.00000 1.00000
  Ce1 Ce 0.33414 0.66586 0.50000 1.00000
  Ce2 Ce 0.66586 0.33414 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.74036 0.74036 0.70095 1.00000
  Se2 Se 0.06507 0.39631 0.70034 1.00000
  Se3 Se 0.25964 0.25964 0.29905 1.00000
  Se4 Se 0.39631 0.06507 0.70034 1.00000
  Se5 Se 0.93493 0.60369 0.29966 1.00000
  Se6 Se 0.60369 0.93493 0.29966 1.00000
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