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RbSbSeO

Alexandria ALEX

Alex-ID: agm005180101 · Space group: Cm (#8)

Basic Information

Formula
RbSbSeO
Alex-ID
agm005180101
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.23
ų
Cell a
3.7174
Å
Cell b
4.2114
Å
Cell c
7.5976
Å
α angle
73.22
°
β angle
75.84
°
γ angle
63.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSbSeO
Rb
1.00 · 25.0%
Sb
1.00 · 25.0%
Se
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2335
eV/atom
Formation energy
-1.0626
eV/atom
Corrected total energy
-17.7893
eV
Raw total energy
-17.0870
eV

Electronic Structure

Indirect band gap
0.4189
eV
Direct band gap
0.4189
eV
DOS at Fermi level
0.0429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_112_spg8

Decomposition

Rb3SbSe3 Rb3Sb7(SeO3)3

Computed at

2022-07-10 16:25:19.001409

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: agm005180101).

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 agm005180101
data_agm005180101
_cell_length_a     3.71739
_cell_length_b     4.21135
_cell_length_c     7.59759
_cell_angle_alpha  73.22378
_cell_angle_beta   75.83928
_cell_angle_gamma  63.80972
_cell_volume       101.23215
_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 0.54740 0.87789 0.02732 1.00000
  Sb1 Sb 0.94636 0.49188 0.61539 1.00000
  Se1 Se 0.74800 0.12693 0.37706 1.00000
  O1 O 0.32236 0.59126 0.76402 1.00000
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