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Rb(PbSe3)2

Alexandria ALEX

Alex-ID: agm097273365 · Space group: P1 (#1)

Basic Information

Formula
Rb(PbSe3)2
Alex-ID
agm097273365
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
337.51
ų
Cell a
6.3446
Å
Cell b
6.9164
Å
Cell c
8.6205
Å
α angle
111.90
°
β angle
94.68
°
γ angle
102.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(PbSe3)2
Rb
1.00 · 11.1%
Pb
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-0.3251
eV/atom
Corrected total energy
-32.2534
eV
Raw total energy
-32.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_333_spg12

Decomposition

RbSe4 PbSe

Computed at

2025-04-08 14:15:49

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: agm097273365).

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 agm097273365
data_agm097273365
_cell_length_a     6.34459
_cell_length_b     6.91642
_cell_length_c     8.62049
_cell_angle_alpha  111.89847
_cell_angle_beta   94.67577
_cell_angle_gamma  102.28198
_cell_volume       337.51396
_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 0.52737 0.38198 0.31649 1.00000
  Pb1 Pb 0.03384 0.85860 0.98476 1.00000
  Pb2 Pb 0.10702 0.95747 0.56932 1.00000
  Se1 Se 0.65700 0.84124 0.74826 1.00000
  Se2 Se 0.32921 0.41947 0.70600 1.00000
  Se3 Se 0.99454 0.54916 0.13092 1.00000
  Se4 Se 0.03254 0.56064 0.64802 1.00000
  Se5 Se 0.33353 0.80574 0.29591 1.00000
  Se6 Se 0.48494 0.12569 0.85032 1.00000
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