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RbYC

Alexandria ALEX

Alex-ID: agm003051644 · Space group: C2/m (#12)

Basic Information

Formula
RbYC
Alex-ID
agm003051644
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.57
ų
Cell a
12.8694
Å
Cell b
4.1903
Å
Cell c
4.1913
Å
α angle
119.92
°
β angle
85.15
°
γ angle
86.01
°

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
0.5555
eV/atom
Formation energy
0.3430
eV/atom
Corrected total energy
-31.2511
eV
Raw total energy
-31.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.7650
Total magnetisation
0.7971
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

Y2C Y4C5 Rb

Computed at

2015-06-15 05:44:08

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: agm003051644).

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 agm003051644
data_agm003051644
_cell_length_a     12.86937
_cell_length_b     4.19034
_cell_length_c     4.19130
_cell_angle_alpha  119.91527
_cell_angle_beta   85.15026
_cell_angle_gamma  86.00907
_cell_volume       193.56665
_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 0.41137 0.20723 0.87639 1.00000
  Y2 Y 0.58863 0.79277 0.12361 1.00000
  C1 C 0.60794 0.11739 0.78062 1.00000
  C2 C 0.39206 0.88261 0.21938 1.00000
  Rb1 Rb 0.18415 0.64449 0.65315 1.00000
  Rb2 Rb 0.81585 0.35551 0.34685 1.00000
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