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RbNpWO6

Alexandria ALEX

Alex-ID: agm005069080 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
RbNpWO6
Alex-ID
agm005069080
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
318.41
ų
Cell a
7.5081
Å
Cell b
7.7966
Å
Cell c
7.6731
Å
α angle
120.53
°
β angle
119.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNpWO6
Rb
2.00 · 11.1%
Np
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-2.7111
eV/atom
Corrected total energy
-162.0216
eV
Raw total energy
-144.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
9.8070
Total magnetisation
4.0008
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Rb2Np(WO5)2 NpO2

Computed at

2022-08-09 19:28:17.274460

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: agm005069080).

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 agm005069080
data_agm005069080
_cell_length_a     7.50814
_cell_length_b     7.79655
_cell_length_c     7.67306
_cell_angle_alpha  120.53383
_cell_angle_beta   119.29149
_cell_angle_gamma  90.00000
_cell_volume       318.40530
_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
  Rb1 Rb 0.87905 0.62905 0.75811 1.00000
  Rb2 Rb 0.12095 0.37095 0.24189 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  O1 O 0.42622 0.67622 0.85244 1.00000
  O2 O 0.79933 0.04933 0.59866 1.00000
  O3 O 0.83069 0.05602 0.25712 1.00000
  O4 O 0.42643 0.70111 0.25712 1.00000
  O5 O 0.42643 0.05602 0.25712 1.00000
  O6 O 0.83069 0.70111 0.25712 1.00000
  O7 O 0.57378 0.32378 0.14756 1.00000
  O8 O 0.20067 0.95067 0.40134 1.00000
  O9 O 0.16931 0.94398 0.74288 1.00000
  O10 O 0.57357 0.29889 0.74288 1.00000
  O11 O 0.57357 0.94398 0.74288 1.00000
  O12 O 0.16931 0.29889 0.74288 1.00000
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