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Rb4N2O7

Alexandria ALEX

Alex-ID: agm005242299 · Space group: P1 (#1)

Basic Information

Formula
Rb4N2O7
Alex-ID
agm005242299
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
299.02
ų
Cell a
4.5811
Å
Cell b
4.4380
Å
Cell c
16.8102
Å
α angle
82.02
°
β angle
83.64
°
γ angle
62.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4N2O7
Rb
4.00 · 30.8%
N
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.3362
eV/atom
Formation energy
-1.0915
eV/atom
Corrected total energy
-68.6718
eV
Raw total energy
-63.7557
eV

Electronic Structure

Indirect band gap
0.1754
eV
Direct band gap
0.1949
eV
DOS at Fermi level
4.2051
Total magnetisation
-2.0082
μB

Additional Information

Prototype ID

A2B4C7_82_spg1

Decomposition

RbNO3 Rb3NO4

Computed at

2023-05-06 17:49:05.318922

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: agm005242299).

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 agm005242299
data_agm005242299
_cell_length_a     4.58114
_cell_length_b     4.43799
_cell_length_c     16.81016
_cell_angle_alpha  82.01873
_cell_angle_beta   83.64218
_cell_angle_gamma  62.21628
_cell_volume       299.02452
_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 0.41304 0.21887 0.10134 1.00000
  Rb2 Rb 0.22205 0.66341 0.38727 1.00000
  Rb3 Rb 0.84444 0.26014 0.56957 1.00000
  Rb4 Rb 0.79266 0.62611 0.91776 1.00000
  N1 N 0.86482 0.41062 0.23703 1.00000
  N2 N 0.15387 0.54329 0.73387 1.00000
  O1 O 0.08620 0.92324 0.01956 1.00000
  O2 O 0.56938 0.58599 0.21617 1.00000
  O3 O 0.90069 0.35589 0.31288 1.00000
  O4 O 0.17064 0.55724 0.65912 1.00000
  O5 O 0.52172 0.96042 0.48805 1.00000
  O6 O 0.46939 0.32035 0.84524 1.00000
  O7 O 0.46711 0.34843 0.76214 1.00000
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