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KLi(NpSe2)2

Alexandria ALEX

Alex-ID: agm004778065 · Space group: Cmcm (#63)

Basic Information

Formula
KLi(NpSe2)2
Alex-ID
agm004778065
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
431.71
ų
Cell a
4.2282
Å
Cell b
7.3079
Å
Cell c
14.5956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi(NpSe2)2
K
2.00 · 12.5%
Li
2.00 · 12.5%
Np
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.2267
eV/atom
Corrected total energy
-105.3469
eV
Raw total energy
-105.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
47.1244
Total magnetisation
16.0001
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

KNpSe2 Np2Se3 Li2Se

Computed at

2022-07-16 23:07:56.939434

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: agm004778065).

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 agm004778065
data_agm004778065
_cell_length_a     4.22820
_cell_length_b     7.30793
_cell_length_c     14.59562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.81537
_cell_volume       431.71240
_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 0.10954 0.21907 0.75000 1.00000
  K2 K 0.89046 0.78093 0.25000 1.00000
  Li1 Li 0.83663 0.67326 0.75000 1.00000
  Li2 Li 0.16337 0.32674 0.25000 1.00000
  Np1 Np 0.36834 0.73668 0.55987 1.00000
  Np2 Np 0.63166 0.26332 0.05987 1.00000
  Np3 Np 0.63166 0.26332 0.44013 1.00000
  Np4 Np 0.36834 0.73668 0.94013 1.00000
  Se1 Se 0.26360 0.52720 0.10884 1.00000
  Se2 Se 0.73640 0.47280 0.60884 1.00000
  Se3 Se 0.73640 0.47280 0.89116 1.00000
  Se4 Se 0.26360 0.52720 0.39116 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.42970 0.85940 0.75000 1.00000
  Se8 Se 0.57030 0.14060 0.25000 1.00000
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