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Rb3AgSe5

Alexandria ALEX

Alex-ID: agm072348366 · Space group: Cm (#8)

Basic Information

Formula
Rb3AgSe5
Alex-ID
agm072348366
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
348.49
ų
Cell a
5.2371
Å
Cell b
7.8388
Å
Cell c
10.1984
Å
α angle
62.88
°
β angle
75.11
°
γ angle
70.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3AgSe5
Rb
3.00 · 33.3%
Ag
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.6033
eV/atom
Corrected total energy
-28.6369
eV
Raw total energy
-28.6369
eV

Electronic Structure

Indirect band gap
0.4594
eV
Direct band gap
0.4690
eV
DOS at Fermi level
-0.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1588_spg8

Decomposition

Rb2Se3 Rb2Se5 RbAg3Se2

Computed at

2024-09-25 22:56:22.845517

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: agm072348366).

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 agm072348366
data_agm072348366
_cell_length_a     5.23710
_cell_length_b     7.83876
_cell_length_c     10.19838
_cell_angle_alpha  62.87808
_cell_angle_beta   75.11129
_cell_angle_gamma  70.49049
_cell_volume       348.49054
_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 0.02882 0.66552 0.59293 1.00000
  Rb2 Rb 0.90044 0.37268 0.14228 1.00000
  Rb3 Rb 0.73274 0.23191 0.61822 1.00000
  Ag1 Ag 0.30778 0.84999 0.84902 1.00000
  Se1 Se 0.56645 0.12837 0.05433 1.00000
  Se2 Se 0.73840 0.88302 0.95480 1.00000
  Se3 Se 0.29224 0.33783 0.39350 1.00000
  Se4 Se 0.49627 0.46461 0.85926 1.00000
  Se5 Se 0.39362 0.98345 0.54514 1.00000
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