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Rb3NaPbSe3

Alexandria ALEX

Alex-ID: agm080471896 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Rb3NaPbSe3
Alex-ID
agm080471896
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,351.03
ų
Cell a
11.0549
Å
Cell b
11.0549
Å
Cell c
11.0549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NaPbSe3
Rb
12.00 · 37.5%
Na
4.00 · 12.5%
Pb
4.00 · 12.5%
Se
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.9315
eV/atom
Corrected total energy
-103.4145
eV
Raw total energy
-103.4145
eV

Electronic Structure

Indirect band gap
2.0607
eV
Direct band gap
2.0967
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3_128_spg198

Decomposition

Rb2PbSe2 RbNaSe

Computed at

2025-02-25 02:51:09

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: agm080471896).

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 agm080471896
data_agm080471896
_cell_length_a     11.05490
_cell_length_b     11.05490
_cell_length_c     11.05490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1351.02665
_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 0.75040 0.07941 0.99112 1.00000
  Rb2 Rb 0.74960 0.92059 0.49112 1.00000
  Rb3 Rb 0.24960 0.57941 0.50888 1.00000
  Rb4 Rb 0.25040 0.42059 0.00888 1.00000
  Rb5 Rb 0.99112 0.75040 0.07941 1.00000
  Rb6 Rb 0.49112 0.74960 0.92059 1.00000
  Rb7 Rb 0.50888 0.24960 0.57941 1.00000
  Rb8 Rb 0.00888 0.25040 0.42059 1.00000
  Rb9 Rb 0.07941 0.99112 0.75040 1.00000
  Rb10 Rb 0.92059 0.49112 0.74960 1.00000
  Rb11 Rb 0.57941 0.50888 0.24960 1.00000
  Rb12 Rb 0.42059 0.00888 0.25040 1.00000
  Na1 Na 0.59821 0.59821 0.59821 1.00000
  Na2 Na 0.90179 0.40179 0.09821 1.00000
  Na3 Na 0.40179 0.09821 0.90179 1.00000
  Na4 Na 0.09821 0.90179 0.40179 1.00000
  Pb1 Pb 0.11801 0.11801 0.11801 1.00000
  Pb2 Pb 0.38199 0.88199 0.61801 1.00000
  Pb3 Pb 0.88199 0.61801 0.38199 1.00000
  Pb4 Pb 0.61801 0.38199 0.88199 1.00000
  Se1 Se 0.23679 0.92185 0.00427 1.00000
  Se2 Se 0.26321 0.07815 0.50427 1.00000
  Se3 Se 0.76321 0.42185 0.49573 1.00000
  Se4 Se 0.73679 0.57815 0.99573 1.00000
  Se5 Se 0.00427 0.23679 0.92185 1.00000
  Se6 Se 0.50427 0.26321 0.07815 1.00000
  Se7 Se 0.49573 0.76321 0.42185 1.00000
  Se8 Se 0.99573 0.73679 0.57815 1.00000
  Se9 Se 0.92185 0.00427 0.23679 1.00000
  Se10 Se 0.07815 0.50427 0.26321 1.00000
  Se11 Se 0.42185 0.49573 0.76321 1.00000
  Se12 Se 0.57815 0.99573 0.73679 1.00000
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