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RbB(CN)4

Alexandria ALEX

Alex-ID: agm005253465 · Space group: I4_1/a (#88)

Basic Information

Formula
RbB(CN)4
Alex-ID
agm005253465
Elements
4
Sites
20
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
401.27
ų
Cell a
9.1423
Å
Cell b
9.1423
Å
Cell c
9.1423
Å
α angle
133.01
°
β angle
133.01
°
γ angle
68.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbB(CN)4
Rb
2.00 · 10.0%
B
2.00 · 10.0%
C
8.00 · 40.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.3782
eV/atom
Formation energy
-0.1531
eV/atom
Corrected total energy
-155.7632
eV
Raw total energy
-155.7632
eV

Electronic Structure

Indirect band gap
6.3190
eV
Direct band gap
6.3354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_29_spg88

Decomposition

RbC2N3 BN C

Computed at

2023-05-08 00:13:09.725120

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: agm005253465).

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 agm005253465
data_agm005253465
_cell_length_a     9.14231
_cell_length_b     9.14231
_cell_length_c     9.14231
_cell_angle_alpha  133.00574
_cell_angle_beta   133.00574
_cell_angle_gamma  68.64514
_cell_volume       401.27473
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.25000 0.75000 0.50000 1.00000
  C1 C 0.58981 0.34141 0.05065 1.00000
  C2 C 0.09141 0.54076 0.25160 1.00000
  C3 C 0.28916 0.83981 0.74840 1.00000
  C4 C 0.29076 0.53916 0.94935 1.00000
  C5 C 0.16019 0.90859 0.44935 1.00000
  C6 C 0.65859 0.70924 0.24840 1.00000
  C7 C 0.46084 0.41019 0.75160 1.00000
  C8 C 0.45924 0.71084 0.55065 1.00000
  N1 N 0.66027 0.22593 0.08946 1.00000
  N2 N 0.97593 0.38646 0.06565 1.00000
  N3 N 0.32081 0.91027 0.93435 1.00000
  N4 N 0.13646 0.57081 0.91054 1.00000
  N5 N 0.08973 0.02407 0.41054 1.00000
  N6 N 0.77407 0.86354 0.43435 1.00000
  N7 N 0.42919 0.33973 0.56565 1.00000
  N8 N 0.61354 0.67919 0.58946 1.00000
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