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Rb3Pr2BiSe6

Alexandria ALEX

Alex-ID: agm033253238 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pr2BiSe6
Alex-ID
agm033253238
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.74
ų
Cell a
10.4620
Å
Cell b
10.4620
Å
Cell c
9.5095
Å
α angle
71.10
°
β angle
108.90
°
γ angle
155.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pr2BiSe6
Rb
3.00 · 25.0%
Pr
2.00 · 16.7%
Bi
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.4121
eV/atom
Corrected total energy
-54.2406
eV
Raw total energy
-54.2406
eV

Electronic Structure

Indirect band gap
1.9606
eV
Direct band gap
2.0346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

RbPrSe2 RbBiSe2

Computed at

2024-11-29 04:55:24.435997

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: agm033253238).

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 agm033253238
data_agm033253238
_cell_length_a     10.46203
_cell_length_b     10.46203
_cell_length_c     9.50945
_cell_angle_alpha  71.10268
_cell_angle_beta   108.89732
_cell_angle_gamma  155.78986
_cell_volume       402.73956
_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 0.16624 0.83376 0.83402 1.00000
  Rb3 Rb 0.83376 0.16624 0.16598 1.00000
  Pr1 Pr 0.16586 0.83414 0.33248 1.00000
  Pr2 Pr 0.83414 0.16586 0.66752 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.65547 0.34453 0.10893 1.00000
  Se2 Se 0.32283 0.67717 0.44267 1.00000
  Se3 Se 0.34453 0.65547 0.89107 1.00000
  Se4 Se 0.99002 0.00998 0.77765 1.00000
  Se5 Se 0.00998 0.99002 0.22235 1.00000
  Se6 Se 0.67717 0.32283 0.55733 1.00000
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