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Rb4NaW2N5O

Alexandria ALEX

Alex-ID: agm005278629 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb4NaW2N5O
Alex-ID
agm005278629
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
547.53
ų
Cell a
6.3460
Å
Cell b
7.2823
Å
Cell c
12.7279
Å
α angle
107.03
°
β angle
102.57
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4NaW2N5O
Rb
8.00 · 30.8%
Na
2.00 · 7.7%
W
4.00 · 15.4%
N
10.00 · 38.5%
O
2.00 · 7.7%

Energy & Stability

Energy above hull
0.3230
eV/atom
Formation energy
-0.5243
eV/atom
Corrected total energy
-165.2643
eV
Raw total energy
-146.4557
eV

Electronic Structure

Indirect band gap
1.9862
eV
Direct band gap
2.1029
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E5_8_spg2

Decomposition

Rb4WO5 Rb15W7N19 Na2O Na4WO5

Computed at

2023-05-10 17:35:54.571355

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: agm005278629).

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 agm005278629
data_agm005278629
_cell_length_a     6.34598
_cell_length_b     7.28230
_cell_length_c     12.72789
_cell_angle_alpha  107.03224
_cell_angle_beta   102.56744
_cell_angle_gamma  90.16066
_cell_volume       547.52825
_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 0.06118 0.70166 0.13488 1.00000
  Rb2 Rb 0.21848 0.92121 0.42386 1.00000
  Rb3 Rb 0.28010 0.49054 0.57486 1.00000
  Rb4 Rb 0.44132 0.55865 0.86414 1.00000
  Rb5 Rb 0.55868 0.44135 0.13586 1.00000
  Rb6 Rb 0.71990 0.50946 0.42514 1.00000
  Rb7 Rb 0.78152 0.07879 0.57614 1.00000
  Rb8 Rb 0.93882 0.29834 0.86512 1.00000
  Na1 Na 0.25305 0.99982 0.99854 1.00000
  Na2 Na 0.74695 0.00018 0.00146 1.00000
  W1 W 0.11497 0.26701 0.24883 1.00000
  W2 W 0.38761 0.02122 0.75357 1.00000
  W3 W 0.61239 0.97878 0.24643 1.00000
  W4 W 0.88503 0.73299 0.75117 1.00000
  N1 N 0.09993 0.88144 0.71981 1.00000
  N2 N 0.04701 0.26345 0.10093 1.00000
  N3 N 0.37400 0.18191 0.66599 1.00000
  N4 N 0.46247 0.16881 0.90346 1.00000
  N5 N 0.39064 0.16305 0.28384 1.00000
  N6 N 0.60936 0.83695 0.71616 1.00000
  N7 N 0.53753 0.83119 0.09654 1.00000
  N8 N 0.62600 0.81809 0.33401 1.00000
  N9 N 0.95299 0.73655 0.89907 1.00000
  N10 N 0.90007 0.11856 0.28019 1.00000
  O1 O 0.12507 0.52043 0.34207 1.00000
  O2 O 0.87493 0.47957 0.65793 1.00000
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