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Rb8N3O

Alexandria ALEX

Alex-ID: agm005255481 · Space group: Pm-3m (#221)

Basic Information

Formula
Rb8N3O
Alex-ID
agm005255481
Elements
3
Sites
12
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
357.91
ų
Cell a
7.1000
Å
Cell b
7.1000
Å
Cell c
7.1000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8N3O
Rb
8.00 · 66.7%
N
3.00 · 25.0%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.6341
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-34.3617
eV
Raw total energy
-33.6594
eV

Electronic Structure

Indirect band gap
0.0243
eV
Direct band gap
0.0243
eV
DOS at Fermi level
12.7029
Total magnetisation
3.0031
μB

Additional Information

Prototype ID

AB3C8_15_spg221

Decomposition

Rb9O2 RbN3 Rb

Computed at

2023-05-05 07:26:42.974326

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: agm005255481).

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 agm005255481
data_agm005255481
_cell_length_a     7.10000
_cell_length_b     7.10000
_cell_length_c     7.10000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.91072
_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 0.25167 0.74833 0.25167 1.00000
  Rb2 Rb 0.74833 0.25167 0.25167 1.00000
  Rb3 Rb 0.74833 0.74833 0.74833 1.00000
  Rb4 Rb 0.25167 0.25167 0.74833 1.00000
  Rb5 Rb 0.25167 0.74833 0.74833 1.00000
  Rb6 Rb 0.74833 0.25167 0.74833 1.00000
  Rb7 Rb 0.74833 0.74833 0.25167 1.00000
  Rb8 Rb 0.25167 0.25167 0.25167 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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