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Rb3Er2SbSe6

Alexandria ALEX

Alex-ID: agm024972820 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Er2SbSe6
Alex-ID
agm024972820
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.18
ų
Cell a
10.2628
Å
Cell b
10.2628
Å
Cell c
9.3803
Å
α angle
69.68
°
β angle
69.68
°
γ angle
23.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Er2SbSe6
Rb
3.00 · 25.0%
Er
2.00 · 16.7%
Sb
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.3772
eV/atom
Corrected total energy
-53.6205
eV
Raw total energy
-53.6205
eV

Electronic Structure

Indirect band gap
1.7688
eV
Direct band gap
1.7720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbSbSe2 RbErSe2

Computed at

2024-11-08 23:33:57.943146

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: agm024972820).

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 agm024972820
data_agm024972820
_cell_length_a     10.26284
_cell_length_b     10.26284
_cell_length_c     9.38026
_cell_angle_alpha  69.67754
_cell_angle_beta   69.67754
_cell_angle_gamma  23.76202
_cell_volume       372.18158
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.83443 0.83443 0.83449 1.00000
  Rb3 Rb 0.16557 0.16557 0.16551 1.00000
  Er1 Er 0.83231 0.83231 0.33557 1.00000
  Er2 Er 0.16769 0.16769 0.66443 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.34425 0.34425 0.11849 1.00000
  Se2 Se 0.67887 0.67887 0.44699 1.00000
  Se3 Se 0.65575 0.65575 0.88151 1.00000
  Se4 Se 0.01440 0.01440 0.77598 1.00000
  Se5 Se 0.98560 0.98560 0.22402 1.00000
  Se6 Se 0.32113 0.32113 0.55301 1.00000
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