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Rb2PaBiS5

Alexandria ALEX

Alex-ID: agm005158871 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2PaBiS5
Alex-ID
agm005158871
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
585.89
ų
Cell a
4.2690
Å
Cell b
9.0191
Å
Cell c
15.6620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PaBiS5
Rb
4.00 · 22.2%
Pa
2.00 · 11.1%
Bi
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-1.5062
eV/atom
Corrected total energy
-99.0161
eV
Raw total energy
-92.3815
eV

Electronic Structure

Indirect band gap
1.2793
eV
Direct band gap
1.2812
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

RbPaS3 RbBiS2

Computed at

2023-01-19 13:53:10.375248

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: agm005158871).

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 agm005158871
data_agm005158871
_cell_length_a     4.26898
_cell_length_b     9.01913
_cell_length_c     15.66196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.68964
_cell_volume       585.89306
_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 0.85242 0.70485 0.79994 1.00000
  Rb2 Rb 0.08787 0.17574 0.66810 1.00000
  Rb3 Rb 0.14758 0.29515 0.29994 1.00000
  Rb4 Rb 0.91213 0.82426 0.16810 1.00000
  Pa1 Pa 0.78012 0.56024 0.52691 1.00000
  Pa2 Pa 0.21988 0.43976 0.02691 1.00000
  Bi1 Bi 0.53018 0.06035 0.94330 1.00000
  Bi2 Bi 0.46982 0.93965 0.44330 1.00000
  S1 S 0.36072 0.72145 0.99154 1.00000
  S2 S 0.68972 0.37945 0.91926 1.00000
  S3 S 0.49623 0.99245 0.78859 1.00000
  S4 S 0.27163 0.54327 0.63233 1.00000
  S5 S 0.92855 0.85711 0.55400 1.00000
  S6 S 0.63928 0.27855 0.49154 1.00000
  S7 S 0.31028 0.62055 0.41926 1.00000
  S8 S 0.50377 0.00755 0.28859 1.00000
  S9 S 0.72837 0.45673 0.13233 1.00000
  S10 S 0.07145 0.14289 0.05400 1.00000
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