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RbC

Alexandria ALEX

Alex-ID: agm004449025 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
RbC
Alex-ID
agm004449025
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
831.83
ų
Cell a
12.3827
Å
Cell b
6.5148
Å
Cell c
10.3112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbC
Rb
16.00 · 50.0%
C
16.00 · 50.0%

Energy & Stability

Energy above hull
0.4318
eV/atom
Formation energy
0.4070
eV/atom
Corrected total energy
-150.0402
eV
Raw total energy
-150.0401
eV

Electronic Structure

Indirect band gap
3.2968
eV
Direct band gap
3.2968
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2274_spg70

Decomposition

RbC8 Rb

Computed at

2022-05-29 16:54:04.628224

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: agm004449025).

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 agm004449025
data_agm004449025
_cell_length_a     12.38274
_cell_length_b     6.51485
_cell_length_c     10.31124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       831.82503
_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 0.19659 1.00000
  Rb2 Rb 0.00000 0.00000 0.80341 1.00000
  Rb3 Rb 0.25000 0.75000 0.05341 1.00000
  Rb4 Rb 0.25000 0.75000 0.44659 1.00000
  Rb5 Rb 0.00000 0.50000 0.69659 1.00000
  Rb6 Rb 0.00000 0.50000 0.30341 1.00000
  Rb7 Rb 0.25000 0.25000 0.55341 1.00000
  Rb8 Rb 0.25000 0.25000 0.94659 1.00000
  Rb9 Rb 0.50000 0.00000 0.69659 1.00000
  Rb10 Rb 0.50000 0.00000 0.30341 1.00000
  Rb11 Rb 0.75000 0.75000 0.55341 1.00000
  Rb12 Rb 0.75000 0.75000 0.94659 1.00000
  Rb13 Rb 0.50000 0.50000 0.19659 1.00000
  Rb14 Rb 0.50000 0.50000 0.80341 1.00000
  Rb15 Rb 0.75000 0.25000 0.05341 1.00000
  Rb16 Rb 0.75000 0.25000 0.44659 1.00000
  C1 C 0.00000 0.40248 0.00000 1.00000
  C2 C 0.00000 0.59752 0.00000 1.00000
  C3 C 0.25000 0.34752 0.25000 1.00000
  C4 C 0.25000 0.15248 0.25000 1.00000
  C5 C 0.00000 0.90248 0.50000 1.00000
  C6 C 0.00000 0.09752 0.50000 1.00000
  C7 C 0.25000 0.84752 0.75000 1.00000
  C8 C 0.25000 0.65248 0.75000 1.00000
  C9 C 0.50000 0.40248 0.50000 1.00000
  C10 C 0.50000 0.59752 0.50000 1.00000
  C11 C 0.75000 0.34752 0.75000 1.00000
  C12 C 0.75000 0.15248 0.75000 1.00000
  C13 C 0.50000 0.90248 0.00000 1.00000
  C14 C 0.50000 0.09752 0.00000 1.00000
  C15 C 0.75000 0.84752 0.25000 1.00000
  C16 C 0.75000 0.65248 0.25000 1.00000
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