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RbPPbSe4

Alexandria ALEX

Alex-ID: agm018799983 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
RbPPbSe4
Alex-ID
agm018799983
Elements
4
Sites
28
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
908.46
ų
Cell a
7.0163
Å
Cell b
7.1610
Å
Cell c
18.0812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPPbSe4
Rb
4.00 · 14.3%
P
4.00 · 14.3%
Pb
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5613
eV/atom
Corrected total energy
-111.9098
eV
Raw total energy
-111.9098
eV

Electronic Structure

Indirect band gap
1.6428
eV
Direct band gap
1.6428
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_138_spg62

Decomposition

RbPPbSe4

Computed at

2024-09-25 03:26:21.027054

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: agm018799983).

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 agm018799983
data_agm018799983
_cell_length_a     7.01632
_cell_length_b     7.16097
_cell_length_c     18.08117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       908.46365
_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 0.97765 0.00162 0.03671 1.00000
  Rb2 Rb 0.47765 0.49838 0.96328 1.00000
  Rb3 Rb 0.02235 0.50162 0.46329 1.00000
  Rb4 Rb 0.52235 0.99838 0.53672 1.00000
  P1 P 0.22374 0.01590 0.34303 1.00000
  P2 P 0.27626 0.98410 0.84303 1.00000
  P3 P 0.72374 0.48410 0.65697 1.00000
  P4 P 0.77626 0.51590 0.15697 1.00000
  Pb1 Pb 0.27819 0.46559 0.22606 1.00000
  Pb2 Pb 0.77819 0.03441 0.77394 1.00000
  Pb3 Pb 0.72181 0.96559 0.27394 1.00000
  Pb4 Pb 0.22181 0.53441 0.72606 1.00000
  Se1 Se 0.36260 0.94653 0.72440 1.00000
  Se2 Se 0.13740 0.05347 0.22440 1.00000
  Se3 Se 0.41176 0.25547 0.37050 1.00000
  Se4 Se 0.91176 0.24453 0.62950 1.00000
  Se5 Se 0.89601 0.74200 0.64037 1.00000
  Se6 Se 0.96867 0.00389 0.41568 1.00000
  Se7 Se 0.03133 0.50389 0.08432 1.00000
  Se8 Se 0.10399 0.24200 0.85963 1.00000
  Se9 Se 0.63740 0.44653 0.77560 1.00000
  Se10 Se 0.08824 0.74453 0.87050 1.00000
  Se11 Se 0.58824 0.75547 0.12950 1.00000
  Se12 Se 0.86260 0.55347 0.27560 1.00000
  Se13 Se 0.39601 0.75800 0.35963 1.00000
  Se14 Se 0.46867 0.49611 0.58432 1.00000
  Se15 Se 0.53133 0.99611 0.91568 1.00000
  Se16 Se 0.60399 0.25800 0.14037 1.00000
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