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K2Np(PdSe2)2

Alexandria ALEX

Alex-ID: agm004559618 · Space group: C2/m (#12)

Basic Information

Formula
K2Np(PdSe2)2
Alex-ID
agm004559618
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.78
ų
Cell a
4.1441
Å
Cell b
7.8112
Å
Cell c
7.8797
Å
α angle
108.80
°
β angle
90.00
°
γ angle
105.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Np(PdSe2)2
K
2.00 · 22.2%
Np
1.00 · 11.1%
Pd
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.9144
eV/atom
Corrected total energy
-47.7226
eV
Raw total energy
-47.7226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.1875
Total magnetisation
2.1423
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2Pd3Se4 K2NpSe3 NpPd10 KNpPdSe3

Computed at

2022-06-19 14:46:57.249433

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: agm004559618).

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 agm004559618
data_agm004559618
_cell_length_a     4.14413
_cell_length_b     7.81118
_cell_length_c     7.87975
_cell_angle_alpha  108.80383
_cell_angle_beta   90.00000
_cell_angle_gamma  105.38296
_cell_volume       231.78372
_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 0.86621 0.73242 0.42433 1.00000
  K2 K 0.13379 0.26758 0.57567 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.31582 0.63164 0.00267 1.00000
  Pd2 Pd 0.68418 0.36836 0.99733 1.00000
  Se1 Se 0.80644 0.61289 0.81284 1.00000
  Se2 Se 0.19356 0.38711 0.18716 1.00000
  Se3 Se 0.48743 0.97486 0.23636 1.00000
  Se4 Se 0.51257 0.02514 0.76364 1.00000
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