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RbY2Ag3Se5

Alexandria ALEX

Alex-ID: agm019929161 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbY2Ag3Se5
Alex-ID
agm019929161
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
584.52
ų
Cell a
8.0435
Å
Cell b
8.0435
Å
Cell c
17.4585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbY2Ag3Se5
Rb
2.00 · 9.1%
Y
4.00 · 18.2%
Ag
6.00 · 27.3%
Se
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1183
eV/atom
Corrected total energy
-104.4031
eV
Raw total energy
-104.4031
eV

Electronic Structure

Indirect band gap
1.0285
eV
Direct band gap
1.0285
eV
DOS at Fermi level
-0.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

RbY2Ag3Se5

Computed at

2024-11-08 23:07:26.863900

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: agm019929161).

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 agm019929161
data_agm019929161
_cell_length_a     8.04353
_cell_length_b     8.04353
_cell_length_c     17.45848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.83633
_cell_volume       584.51664
_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 0.06242 0.93758 0.25000 1.00000
  Rb2 Rb 0.93758 0.06242 0.75000 1.00000
  Y1 Y 0.19218 0.80782 0.90456 1.00000
  Y2 Y 0.80782 0.19218 0.09544 1.00000
  Y3 Y 0.19218 0.80782 0.59544 1.00000
  Y4 Y 0.80782 0.19218 0.40456 1.00000
  Ag1 Ag 0.33977 0.66023 0.25000 1.00000
  Ag2 Ag 0.66023 0.33977 0.75000 1.00000
  Ag3 Ag 0.58376 0.41624 0.45959 1.00000
  Ag4 Ag 0.41624 0.58376 0.54041 1.00000
  Ag5 Ag 0.58376 0.41624 0.04041 1.00000
  Ag6 Ag 0.41624 0.58376 0.95959 1.00000
  Se1 Se 0.56783 0.43217 0.88191 1.00000
  Se2 Se 0.43217 0.56783 0.11809 1.00000
  Se3 Se 0.56783 0.43217 0.61809 1.00000
  Se4 Se 0.43217 0.56783 0.38191 1.00000
  Se5 Se 0.18134 0.81866 0.42982 1.00000
  Se6 Se 0.81866 0.18134 0.57018 1.00000
  Se7 Se 0.18134 0.81866 0.07018 1.00000
  Se8 Se 0.81866 0.18134 0.92982 1.00000
  Se9 Se 0.74224 0.25776 0.25000 1.00000
  Se10 Se 0.25776 0.74224 0.75000 1.00000
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