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RbB(CN)2

Alexandria ALEX

Alex-ID: agm005288903 · Space group: I4_1/a (#88)

Alexandria Database API

Basic Information

Formula
RbB(CN)2
Alex-ID
agm005288903
Elements
4
Sites
24
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
577.59
ų
Cell a
9.6512
Å
Cell b
9.6512
Å
Cell c
9.6512
Å
α angle
125.25
°
β angle
125.25
°
γ angle
81.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbB(CN)2
Rb
4.00 · 16.7%
B
4.00 · 16.7%
C
8.00 · 33.3%
N
8.00 · 33.3%

Energy & Stability

Energy above hull
0.8585
eV/atom
Formation energy
0.1229
eV/atom
Corrected total energy
-165.0422
eV
Raw total energy
-165.0422
eV

Electronic Structure

Indirect band gap
0.6512
eV
Direct band gap
0.7588
eV
DOS at Fermi level
-0.3086
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

ABC2D2_144_spg88

Decomposition

Rb2CN2 BN C

Computed at

2023-05-09 13:07:07.934282

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: agm005288903).

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 agm005288903
data_agm005288903
_cell_length_a     9.65120
_cell_length_b     9.65120
_cell_length_c     9.65120
_cell_angle_alpha  125.24846
_cell_angle_beta   125.24846
_cell_angle_gamma  81.12690
_cell_volume       577.59373
_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 0.37500 0.12500 0.75000 1.00000
  Rb2 Rb 0.37500 0.62500 0.25000 1.00000
  Rb3 Rb 0.87500 0.62500 0.25000 1.00000
  Rb4 Rb 0.37500 0.62500 0.75000 1.00000
  B1 B 0.87500 0.62500 0.75000 1.00000
  B2 B 0.87500 0.12500 0.25000 1.00000
  B3 B 0.37500 0.12500 0.25000 1.00000
  B4 B 0.87500 0.12500 0.75000 1.00000
  C1 C 0.77905 0.56149 0.53302 1.00000
  C2 C 0.02846 0.24602 0.46698 1.00000
  C3 C 0.31149 0.27846 0.28244 1.00000
  C4 C 0.97095 0.68851 0.96698 1.00000
  C5 C 0.99602 0.02905 0.71756 1.00000
  C6 C 0.72154 0.00398 0.03302 1.00000
  C7 C 0.43851 0.97154 0.21756 1.00000
  C8 C 0.75398 0.22095 0.78244 1.00000
  N1 N 0.69878 0.51049 0.35335 1.00000
  N2 N 0.15714 0.34544 0.64665 1.00000
  N3 N 0.26049 0.40714 0.31170 1.00000
  N4 N 0.05122 0.73951 0.14665 1.00000
  N5 N 0.09544 0.94878 0.68830 1.00000
  N6 N 0.59286 0.90456 0.85335 1.00000
  N7 N 0.48951 0.84286 0.18830 1.00000
  N8 N 0.65456 0.30122 0.81170 1.00000
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