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Rb3(PaSe3)2

Alexandria ALEX

Alex-ID: agm003348003 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3(PaSe3)2
Alex-ID
agm003348003
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
423.33
ų
Cell a
5.4866
Å
Cell b
5.4866
Å
Cell c
14.5882
Å
α angle
100.84
°
β angle
100.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(PaSe3)2
Rb
3.00 · 27.3%
Pa
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-1.2726
eV/atom
Corrected total energy
-56.8428
eV
Raw total energy
-56.8428
eV

Electronic Structure

Indirect band gap
0.1517
eV
Direct band gap
0.1713
eV
DOS at Fermi level
5.7589
Total magnetisation
1.0925
μB

Additional Information

Prototype ID

A2B3C6_7_spg139

Decomposition

Rb2Pa2Se5 RbPa2Se5 Rb3PaSe4

Computed at

2022-02-02 19:17:51.939443

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: agm003348003).

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 agm003348003
data_agm003348003
_cell_length_a     5.48658
_cell_length_b     5.48658
_cell_length_c     14.58820
_cell_angle_alpha  100.83892
_cell_angle_beta   100.83892
_cell_angle_gamma  90.00000
_cell_volume       423.32889
_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
  Rb2 Rb 0.81738 0.81738 0.63475 1.00000
  Rb3 Rb 0.18262 0.18262 0.36525 1.00000
  Pa1 Pa 0.40021 0.40021 0.80041 1.00000
  Pa2 Pa 0.59979 0.59979 0.19959 1.00000
  Se1 Se 0.08220 0.58220 0.16440 1.00000
  Se2 Se 0.58220 0.08220 0.16440 1.00000
  Se3 Se 0.91780 0.41780 0.83560 1.00000
  Se4 Se 0.41780 0.91780 0.83560 1.00000
  Se5 Se 0.69233 0.69233 0.38466 1.00000
  Se6 Se 0.30767 0.30767 0.61534 1.00000
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