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Rb(Pr2Se3)2

Alexandria ALEX

Alex-ID: agm003661808 · Space group: I-42m (#121)

Basic Information

Formula
Rb(Pr2Se3)2
Alex-ID
agm003661808
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
355.19
ų
Cell a
7.8121
Å
Cell b
7.8121
Å
Cell c
7.8121
Å
α angle
97.40
°
β angle
115.82
°
γ angle
115.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Pr2Se3)2
Rb
1.00 · 9.1%
Pr
4.00 · 36.4%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3215
eV/atom
Formation energy
-1.5092
eV/atom
Corrected total energy
-57.6481
eV
Raw total energy
-57.6481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Pr5Se6 RbPrSe2 Pr2Se3

Computed at

2022-04-08 13:05:19.404278

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: agm003661808).

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 agm003661808
data_agm003661808
_cell_length_a     7.81206
_cell_length_b     7.81206
_cell_length_c     7.81206
_cell_angle_alpha  97.39941
_cell_angle_beta   115.82395
_cell_angle_gamma  115.82395
_cell_volume       355.18629
_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
  Pr1 Pr 0.00000 0.20088 0.58857 1.00000
  Pr2 Pr 0.61231 0.41143 0.41143 1.00000
  Pr3 Pr 0.00000 0.58857 0.20088 1.00000
  Pr4 Pr 0.38769 0.79912 0.79912 1.00000
  Se1 Se 0.00000 0.83041 0.53580 1.00000
  Se2 Se 0.00000 0.53580 0.83041 1.00000
  Se3 Se 0.70539 0.16959 0.16959 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.29461 0.46420 0.46420 1.00000
  Se6 Se 0.50000 0.50000 0.00000 1.00000
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