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Rb2Ac(PbSe2)2

Alexandria ALEX

Alex-ID: agm004559481 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Ac(PbSe2)2
Alex-ID
agm004559481
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.31
ų
Cell a
4.6708
Å
Cell b
9.6990
Å
Cell c
8.6339
Å
α angle
113.07
°
β angle
90.00
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ac(PbSe2)2
Rb
2.00 · 22.2%
Ac
1.00 · 11.1%
Pb
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-1.0491
eV/atom
Corrected total energy
-36.8643
eV
Raw total energy
-36.8643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

RbAcSe2 Rb2PbSe2 Pb PbSe

Computed at

2022-06-19 21:07:34.977711

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: agm004559481).

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 agm004559481
data_agm004559481
_cell_length_a     4.67083
_cell_length_b     9.69901
_cell_length_c     8.63389
_cell_angle_alpha  113.07056
_cell_angle_beta   90.00000
_cell_angle_gamma  103.93311
_cell_volume       347.31096
_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 0.87906 0.75812 0.42864 1.00000
  Rb2 Rb 0.12094 0.24188 0.57136 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.31363 0.62725 0.94205 1.00000
  Pb2 Pb 0.68637 0.37275 0.05795 1.00000
  Se1 Se 0.82590 0.65180 0.76124 1.00000
  Se2 Se 0.17410 0.34820 0.23876 1.00000
  Se3 Se 0.46652 0.93304 0.21351 1.00000
  Se4 Se 0.53348 0.06696 0.78649 1.00000
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