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RbSc2Co

Alexandria ALEX

Alex-ID: agm002885697 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
RbSc2Co
Alex-ID
agm002885697
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
306.03
ų
Cell a
7.5742
Å
Cell b
7.5742
Å
Cell c
7.5592
Å
α angle
59.93
°
β angle
59.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSc2Co
Sc
4.00 · 50.0%
Co
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7519
eV/atom
Formation energy
0.5506
eV/atom
Corrected total energy
-37.1037
eV
Raw total energy
-37.1037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
8.4874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

ScCo Sc3Co Rb

Computed at

2016-01-03 23:23:44

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: agm002885697).

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 agm002885697
data_agm002885697
_cell_length_a     7.57417
_cell_length_b     7.57417
_cell_length_c     7.55919
_cell_angle_alpha  59.93440
_cell_angle_beta   59.93440
_cell_angle_gamma  90.00000
_cell_volume       306.03233
_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
  Sc1 Sc 0.37500 0.12500 0.25000 1.00000
  Sc2 Sc 0.37500 0.62500 0.25000 1.00000
  Sc3 Sc 0.37500 0.62500 0.75000 1.00000
  Sc4 Sc 0.87500 0.62500 0.75000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
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