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K2NpNi3Se5

Alexandria ALEX

Alex-ID: agm019885131 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
K2NpNi3Se5
Alex-ID
agm019885131
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
532.72
ų
Cell a
7.7348
Å
Cell b
7.7348
Å
Cell c
17.9285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NpNi3Se5
K
4.00 · 18.2%
Np
2.00 · 9.1%
Ni
6.00 · 27.3%
Se
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.7783
eV/atom
Corrected total energy
-117.0228
eV
Raw total energy
-117.0228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
29.6678
Total magnetisation
1.4343
μB

Additional Information

Prototype ID

AB2C3D5_45_spg63

Decomposition

K2Ni3Se4 KNpNiSe3 Ni

Computed at

2024-10-09 07:07:33.034809

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: agm019885131).

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 agm019885131
data_agm019885131
_cell_length_a     7.73481
_cell_length_b     7.73481
_cell_length_c     17.92850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.22112
_cell_volume       532.71857
_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 0.26211 0.73789 0.12786 1.00000
  K2 K 0.73789 0.26211 0.87214 1.00000
  K3 K 0.73789 0.26211 0.62786 1.00000
  K4 K 0.26211 0.73789 0.37214 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.95064 0.04936 0.75000 1.00000
  Ni2 Ni 0.53373 0.46627 0.14782 1.00000
  Ni3 Ni 0.46627 0.53373 0.64782 1.00000
  Ni4 Ni 0.46627 0.53373 0.85218 1.00000
  Ni5 Ni 0.04936 0.95064 0.25000 1.00000
  Ni6 Ni 0.53373 0.46627 0.35218 1.00000
  Se1 Se 0.05750 0.94250 0.85200 1.00000
  Se2 Se 0.94250 0.05750 0.35200 1.00000
  Se3 Se 0.37475 0.62525 0.96401 1.00000
  Se4 Se 0.94250 0.05750 0.14800 1.00000
  Se5 Se 0.62525 0.37475 0.46401 1.00000
  Se6 Se 0.37475 0.62525 0.53599 1.00000
  Se7 Se 0.63659 0.36341 0.25000 1.00000
  Se8 Se 0.36341 0.63659 0.75000 1.00000
  Se9 Se 0.62525 0.37475 0.03599 1.00000
  Se10 Se 0.05750 0.94250 0.64800 1.00000
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