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K2RbNpO4

Alexandria ALEX

Alex-ID: agm004770747 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
K2RbNpO4
Alex-ID
agm004770747
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
306.45
ų
Cell a
7.7406
Å
Cell b
7.7406
Å
Cell c
7.3806
Å
α angle
118.47
°
β angle
118.47
°
γ angle
96.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2RbNpO4
K
4.00 · 25.0%
Rb
2.00 · 12.5%
Np
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-2.5116
eV/atom
Corrected total energy
-112.0767
eV
Raw total energy
-106.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.7876
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_608_spg74

Decomposition

KRb2NpO4 K3NpO4

Computed at

2022-07-18 20:38:15.188884

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: agm004770747).

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 agm004770747
data_agm004770747
_cell_length_a     7.74056
_cell_length_b     7.74057
_cell_length_c     7.38061
_cell_angle_alpha  118.47312
_cell_angle_beta   118.47321
_cell_angle_gamma  96.57788
_cell_volume       306.45154
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 1.00000 1.00000
  Rb1 Rb 0.00000 0.50000 0.00001 1.00000
  Rb2 Rb 1.00000 0.50000 0.49999 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.99999 0.00000 1.00000 1.00000
  O1 O 0.17941 0.83586 0.00764 1.00000
  O2 O 0.66413 0.32059 0.49236 1.00000
  O3 O 0.33586 0.67940 0.50764 1.00000
  O4 O 0.82061 0.16414 0.99236 1.00000
  O5 O 0.75061 0.74935 0.95129 1.00000
  O6 O 0.75064 0.74939 0.54871 1.00000
  O7 O 0.24936 0.25061 0.45129 1.00000
  O8 O 0.24939 0.25065 0.04871 1.00000
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