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KNp2O5

Alexandria ALEX

Alex-ID: agm005986558 · Space group: Immm (#71)

Basic Information

Formula
KNp2O5
Alex-ID
agm005986558
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.71
ų
Cell a
3.5420
Å
Cell b
6.8450
Å
Cell c
6.8450
Å
α angle
48.79
°
β angle
75.01
°
γ angle
75.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNp2O5
K
1.00 · 12.5%
Np
2.00 · 25.0%
O
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-3.1829
eV/atom
Corrected total energy
-77.2378
eV
Raw total energy
-73.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.9399
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C5_55_spg71

Decomposition

KNpO3 NpO2

Computed at

2023-09-02 22:30:13

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: agm005986558).

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 agm005986558
data_agm005986558
_cell_length_a     3.54195
_cell_length_b     6.84497
_cell_length_c     6.84497
_cell_angle_alpha  48.79151
_cell_angle_beta   75.00547
_cell_angle_gamma  75.00547
_cell_volume       119.70514
_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 0.82172 0.67828 0.67828 1.00000
  Np2 Np 0.17828 0.32172 0.32172 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.66656 0.57548 0.09139 1.00000
  O3 O 0.33344 0.42452 0.90861 1.00000
  O4 O 0.33344 0.90861 0.42452 1.00000
  O5 O 0.66656 0.09139 0.57548 1.00000
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