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Rb5PaSe6

Alexandria ALEX

Alex-ID: agm003676524 · Space group: C2/m (#12)

Basic Information

Formula
Rb5PaSe6
Alex-ID
agm003676524
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.28
ų
Cell a
8.2731
Å
Cell b
8.4517
Å
Cell c
8.3742
Å
α angle
59.69
°
β angle
79.79
°
γ angle
69.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PaSe6
Rb
5.00 · 41.7%
Pa
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-1.1279
eV/atom
Corrected total energy
-48.8151
eV
Raw total energy
-48.8150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.0151
Total magnetisation
2.1528
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Rb3PaSe4 RbSe

Computed at

2022-04-10 03:06:02.276882

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: agm003676524).

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 agm003676524
data_agm003676524
_cell_length_a     8.27315
_cell_length_b     8.45168
_cell_length_c     8.37415
_cell_angle_alpha  59.69328
_cell_angle_beta   79.78647
_cell_angle_gamma  69.42818
_cell_volume       473.28039
_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 0.17623 0.64754 1.00000
  Rb2 Rb 0.00000 0.33441 0.33119 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 1.00000 0.66559 0.66881 1.00000
  Rb5 Rb 0.50000 0.82377 0.35246 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.78956 0.06913 0.27331 1.00000
  Se2 Se 0.21044 0.65756 0.27331 1.00000
  Se3 Se 0.20811 0.19606 0.00000 1.00000
  Se4 Se 0.79189 0.80394 1.00000 1.00000
  Se5 Se 0.78956 0.34244 0.72669 1.00000
  Se6 Se 0.21044 0.93087 0.72669 1.00000
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