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RbYC

Alexandria ALEX

Alex-ID: agm003051650 · Space group: Cm (#8)

Basic Information

Formula
RbYC
Alex-ID
agm003051650
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
193.96
ų
Cell a
8.2580
Å
Cell b
3.5933
Å
Cell c
6.8068
Å
α angle
105.40
°
β angle
85.10
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbYC
Y
2.00 · 33.3%
C
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7208
eV/atom
Formation energy
0.5083
eV/atom
Corrected total energy
-30.2594
eV
Raw total energy
-30.2594
eV

Electronic Structure

Indirect band gap
0.0384
eV
Direct band gap
0.0456
eV
DOS at Fermi level
1.0580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1748_spg1

Decomposition

Y2C Y4C5 Rb

Computed at

2015-06-15 05:30:30

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: agm003051650).

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 agm003051650
data_agm003051650
_cell_length_a     8.25802
_cell_length_b     3.59328
_cell_length_c     6.80681
_cell_angle_alpha  105.39877
_cell_angle_beta   85.09723
_cell_angle_gamma  89.98782
_cell_volume       193.96238
_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
  Y1 Y 0.44680 0.29101 0.90861 1.00000
  Y2 Y 0.57634 0.53513 0.39386 1.00000
  C1 C 0.39423 0.68048 0.68863 1.00000
  C2 C 0.53172 0.91863 0.16168 1.00000
  Rb1 Rb 0.87827 0.80339 0.93961 1.00000
  Rb2 Rb 0.17703 0.05872 0.44345 1.00000
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