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Rb3Sm2O4

Alexandria ALEX

Alex-ID: agm005687980 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Sm2O4
Alex-ID
agm005687980
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.38
ų
Cell a
3.9206
Å
Cell b
6.9361
Å
Cell c
8.7816
Å
α angle
81.53
°
β angle
77.10
°
γ angle
73.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sm2O4
Rb
3.00 · 33.3%
Sm
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2717
eV/atom
Formation energy
-2.3566
eV/atom
Corrected total energy
-53.3918
eV
Raw total energy
-50.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1463
eV
DOS at Fermi level
1.3249
Total magnetisation
0.2069
μB

Additional Information

Prototype ID

A2B3C4_473_spg12

Decomposition

RbSmO2 Rb

Computed at

2023-06-27 20:24:04.240293

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: agm005687980).

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 agm005687980
data_agm005687980
_cell_length_a     3.92060
_cell_length_b     6.93614
_cell_length_c     8.78160
_cell_angle_alpha  81.52730
_cell_angle_beta   77.10130
_cell_angle_gamma  73.58330
_cell_volume       222.38088
_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 0.00000 1.00000
  Rb2 Rb 0.20324 0.41426 0.17927 1.00000
  Rb3 Rb 0.79676 0.58574 0.82073 1.00000
  Sm1 Sm 0.61081 0.15212 0.62625 1.00000
  Sm2 Sm 0.38919 0.84788 0.37375 1.00000
  O1 O 0.81011 0.02234 0.35744 1.00000
  O2 O 0.18989 0.97766 0.64256 1.00000
  O3 O 0.43509 0.28360 0.84622 1.00000
  O4 O 0.56491 0.71640 0.15378 1.00000
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