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KNp(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787643 · Space group: I222 (#23)

Basic Information

Formula
KNp(CuSe2)2
Alex-ID
agm004787643
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
206.10
ų
Cell a
6.6714
Å
Cell b
6.4896
Å
Cell c
6.4896
Å
α angle
71.24
°
β angle
59.07
°
γ angle
59.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp(CuSe2)2
K
1.00 · 12.5%
Np
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3001
eV/atom
Formation energy
-0.4871
eV/atom
Corrected total energy
-40.2221
eV
Raw total energy
-40.2221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
9.6494
Total magnetisation
2.2794
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

KNpCuSe3 CuSe

Computed at

2022-07-15 07:42:30.915298

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: agm004787643).

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 agm004787643
data_agm004787643
_cell_length_a     6.67135
_cell_length_b     6.48959
_cell_length_c     6.48959
_cell_angle_alpha  71.24141
_cell_angle_beta   59.06911
_cell_angle_gamma  59.06911
_cell_volume       206.10297
_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 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.15594 0.34406 0.34406 1.00000
  Cu2 Cu 0.84406 0.65594 0.65594 1.00000
  Se1 Se 0.45284 0.10175 0.50986 1.00000
  Se2 Se 0.06445 0.89825 0.49014 1.00000
  Se3 Se 0.93555 0.50986 0.10175 1.00000
  Se4 Se 0.54716 0.49014 0.89825 1.00000
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