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RbC

Alexandria ALEX

Alex-ID: agm004449020 · Space group: I-43m (#217)

Basic Information

Formula
RbC
Alex-ID
agm004449020
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
577.36
ų
Cell a
8.3269
Å
Cell b
8.3269
Å
Cell c
8.3269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbC
Rb
8.00 · 50.0%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9072
eV/atom
Formation energy
0.8824
eV/atom
Corrected total energy
-67.4125
eV
Raw total energy
-67.4125
eV

Electronic Structure

Indirect band gap
0.3389
eV
Direct band gap
0.3389
eV
DOS at Fermi level
0.3944
Total magnetisation
0.2255
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

RbC8 Rb

Computed at

2022-05-29 16:38:37.601006

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: agm004449020).

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 agm004449020
data_agm004449020
_cell_length_a     8.32686
_cell_length_b     8.32686
_cell_length_c     8.32686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       577.35614
_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 0.29098 0.29098 0.29098 1.00000
  Rb2 Rb 0.29098 0.70902 0.70902 1.00000
  Rb3 Rb 0.70902 0.29098 0.70902 1.00000
  Rb4 Rb 0.70902 0.70902 0.29098 1.00000
  Rb5 Rb 0.79098 0.79098 0.79098 1.00000
  Rb6 Rb 0.79098 0.20902 0.20902 1.00000
  Rb7 Rb 0.20902 0.79098 0.20902 1.00000
  Rb8 Rb 0.20902 0.20902 0.79098 1.00000
  C1 C 0.06683 0.06683 0.06683 1.00000
  C2 C 0.06683 0.93317 0.93317 1.00000
  C3 C 0.93317 0.06683 0.93317 1.00000
  C4 C 0.93317 0.93317 0.06683 1.00000
  C5 C 0.56683 0.56683 0.56683 1.00000
  C6 C 0.56683 0.43317 0.43317 1.00000
  C7 C 0.43317 0.56683 0.43317 1.00000
  C8 C 0.43317 0.43317 0.56683 1.00000
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