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Rb2Pa(BiSe3)2

Alexandria ALEX

Alex-ID: agm004584236 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Pa(BiSe3)2
Alex-ID
agm004584236
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.04
ų
Cell a
7.4004
Å
Cell b
7.4004
Å
Cell c
8.6190
Å
α angle
98.59
°
β angle
98.59
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pa(BiSe3)2
Rb
2.00 · 18.2%
Pa
1.00 · 9.1%
Bi
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.9649
eV/atom
Corrected total energy
-50.7533
eV
Raw total energy
-50.7533
eV

Electronic Structure

Indirect band gap
0.1721
eV
Direct band gap
0.1861
eV
DOS at Fermi level
3.7025
Total magnetisation
1.0504
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2Bi4Se7 RbPaSe3 RbBiSe2 Bi

Computed at

2022-06-24 22:15:32.560760

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: agm004584236).

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 agm004584236
data_agm004584236
_cell_length_a     7.40045
_cell_length_b     7.40045
_cell_length_c     8.61903
_cell_angle_alpha  98.59422
_cell_angle_beta   98.59422
_cell_angle_gamma  119.79304
_cell_volume       391.04021
_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 0.83007 0.16993 0.00000 1.00000
  Rb2 Rb 0.16993 0.83007 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.33192 0.66808 0.50000 1.00000
  Bi2 Bi 0.66808 0.33192 0.50000 1.00000
  Se1 Se 0.74617 0.74617 0.69516 1.00000
  Se2 Se 0.06705 0.39216 0.69592 1.00000
  Se3 Se 0.25383 0.25383 0.30484 1.00000
  Se4 Se 0.39216 0.06705 0.69592 1.00000
  Se5 Se 0.93295 0.60784 0.30408 1.00000
  Se6 Se 0.60784 0.93295 0.30408 1.00000
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