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Rb2SmCoO4

Alexandria ALEX

Alex-ID: agm004764488 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2SmCoO4
Alex-ID
agm004764488
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
438.00
ų
Cell a
5.8156
Å
Cell b
7.0504
Å
Cell c
12.0811
Å
α angle
84.30
°
β angle
76.07
°
γ angle
65.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SmCoO4
Rb
4.00 · 25.0%
Sm
2.00 · 12.5%
Co
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3613
eV/atom
Formation energy
-1.8954
eV/atom
Corrected total energy
-97.5571
eV
Raw total energy
-88.1908
eV

Electronic Structure

Indirect band gap
1.3754
eV
Direct band gap
1.4355
eV
DOS at Fermi level
-0.0014
Total magnetisation
7.9660
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

RbCoO2 Rb3CoO3 Sm2O3

Computed at

2022-07-18 17:30:52.566464

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: agm004764488).

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 agm004764488
data_agm004764488
_cell_length_a     5.81565
_cell_length_b     7.05044
_cell_length_c     12.08110
_cell_angle_alpha  84.30293
_cell_angle_beta   76.07262
_cell_angle_gamma  65.64234
_cell_volume       438.00059
_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 0.19375 1.00000 0.61250 1.00000
  Rb2 Rb 0.80625 0.00000 0.38750 1.00000
  Rb3 Rb 0.55625 0.50000 0.88750 1.00000
  Rb4 Rb 0.94375 0.50000 0.11250 1.00000
  Sm1 Sm 0.75000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.34194 0.81613 0.06988 1.00000
  O2 O 0.22794 0.18387 0.93012 1.00000
  O3 O 0.84193 0.81613 0.93012 1.00000
  O4 O 0.58818 0.18387 0.06988 1.00000
  O5 O 0.40806 0.68387 0.43012 1.00000
  O6 O 0.52206 0.31613 0.56988 1.00000
  O7 O 0.90807 0.68387 0.56988 1.00000
  O8 O 0.16182 0.31613 0.43012 1.00000
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