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Rb2BNO

Alexandria ALEX

Alex-ID: agm005000856 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2BNO
Alex-ID
agm005000856
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
166.97
ų
Cell a
2.9126
Å
Cell b
6.5068
Å
Cell c
9.4408
Å
α angle
111.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BNO
Rb
4.00 · 40.0%
B
2.00 · 20.0%
N
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4042
eV/atom
Formation energy
-1.0274
eV/atom
Corrected total energy
-53.3202
eV
Raw total energy
-51.9157
eV

Electronic Structure

Indirect band gap
2.0190
eV
Direct band gap
2.2210
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1619_spg11

Decomposition

Rb3BO3 RbN3 BN Rb

Computed at

2022-07-03 22:22:37.230130

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: agm005000856).

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 agm005000856
data_agm005000856
_cell_length_a     2.91261
_cell_length_b     6.50677
_cell_length_c     9.44077
_cell_angle_alpha  111.06116
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.96650
_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 0.75000 0.80681 0.58084 1.00000
  Rb2 Rb 0.75000 0.79653 0.06909 1.00000
  Rb3 Rb 0.25000 0.19319 0.41916 1.00000
  Rb4 Rb 0.25000 0.20347 0.93091 1.00000
  B1 B 0.25000 0.52084 0.75000 1.00000
  B2 B 0.75000 0.47916 0.25000 1.00000
  N1 N 0.25000 0.59950 0.28181 1.00000
  N2 N 0.75000 0.40050 0.71819 1.00000
  O1 O 0.25000 0.74749 0.80897 1.00000
  O2 O 0.75000 0.25251 0.19103 1.00000
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