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Rb2PbSe2

Alexandria ALEX

Alex-ID: agm003016409 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Rb2PbSe2
Alex-ID
agm003016409
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
356.48
ų
Cell a
8.4913
Å
Cell b
8.4913
Å
Cell c
4.9442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PbSe2
Pb
2.00 · 20.0%
Se
4.00 · 40.0%
Rb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
-0.6792
eV/atom
Corrected total energy
-32.0410
eV
Raw total energy
-32.0410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0818
eV
DOS at Fermi level
5.1344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Rb2PbSe2

Computed at

2017-07-18 05:56:53

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: agm003016409).

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 agm003016409
data_agm003016409
_cell_length_a     8.49128
_cell_length_b     8.49128
_cell_length_c     4.94418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.48401
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.32163 0.82163 0.00000 1.00000
  Se2 Se 0.82163 0.67837 0.00000 1.00000
  Se3 Se 0.67837 0.17837 0.00000 1.00000
  Se4 Se 0.17837 0.32163 0.00000 1.00000
  Rb1 Rb 0.13592 0.63592 0.50000 1.00000
  Rb2 Rb 0.63592 0.86408 0.50000 1.00000
  Rb3 Rb 0.86408 0.36408 0.50000 1.00000
  Rb4 Rb 0.36408 0.13592 0.50000 1.00000
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