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K2Y(NpSe3)2

Alexandria ALEX

Alex-ID: agm011593379 · Space group: C2/m (#12)

Basic Information

Formula
K2Y(NpSe3)2
Alex-ID
agm011593379
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.75
ų
Cell a
7.2483
Å
Cell b
7.2483
Å
Cell c
8.1799
Å
α angle
81.63
°
β angle
98.37
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Y(NpSe3)2
K
2.00 · 18.2%
Y
1.00 · 9.1%
Np
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.4100
eV/atom
Corrected total energy
-71.0028
eV
Raw total energy
-71.0028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
19.5338
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2(NpSe2)3 KYSe2 NpSe2

Computed at

2025-01-04 10:17:04

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: agm011593379).

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 agm011593379
data_agm011593379
_cell_length_a     7.24826
_cell_length_b     7.24826
_cell_length_c     8.17992
_cell_angle_alpha  81.62856
_cell_angle_beta   98.37144
_cell_angle_gamma  59.92716
_cell_volume       355.75031
_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 0.83385 0.83385 0.50000 1.00000
  K2 K 0.16615 0.16615 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33394 0.33394 0.00000 1.00000
  Np2 Np 0.66606 0.66606 0.00000 1.00000
  Se1 Se 0.26897 0.73103 0.79957 1.00000
  Se2 Se 0.59832 0.06479 0.80056 1.00000
  Se3 Se 0.73103 0.26897 0.20043 1.00000
  Se4 Se 0.93521 0.40168 0.80056 1.00000
  Se5 Se 0.40168 0.93521 0.19944 1.00000
  Se6 Se 0.06479 0.59832 0.19944 1.00000
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