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Rb3YSe3

Alexandria ALEX

Alex-ID: agm005890540 · Space group: C2/m (#12)

Basic Information

Formula
Rb3YSe3
Alex-ID
agm005890540
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
583.51
ų
Cell a
8.7553
Å
Cell b
8.7553
Å
Cell c
8.4738
Å
α angle
95.50
°
β angle
95.50
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3YSe3
Rb
6.00 · 42.9%
Y
2.00 · 14.3%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-1.4072
eV/atom
Corrected total energy
-59.3754
eV
Raw total energy
-59.3754
eV

Electronic Structure

Indirect band gap
2.1976
eV
Direct band gap
2.2458
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_326_spg12

Decomposition

Rb2Se RbYSe2

Computed at

2023-08-06 16:33:25.353706

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: agm005890540).

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 agm005890540
data_agm005890540
_cell_length_a     8.75532
_cell_length_b     8.75532
_cell_length_c     8.47384
_cell_angle_alpha  95.50196
_cell_angle_beta   95.50196
_cell_angle_gamma  114.13086
_cell_volume       583.51317
_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 0.61644 0.61644 0.36400 1.00000
  Rb2 Rb 0.18081 0.81919 0.50000 1.00000
  Rb3 Rb 0.81919 0.18081 0.50000 1.00000
  Rb4 Rb 0.24890 0.75110 1.00000 1.00000
  Rb5 Rb 0.75110 0.24890 0.00000 1.00000
  Rb6 Rb 0.38356 0.38356 0.63600 1.00000
  Y1 Y 0.82041 0.82041 0.85811 1.00000
  Y2 Y 0.17959 0.17959 0.14189 1.00000
  Se1 Se 0.90054 0.90054 0.19075 1.00000
  Se2 Se 0.83756 0.53888 0.72502 1.00000
  Se3 Se 0.53888 0.83756 0.72502 1.00000
  Se4 Se 0.16244 0.46112 0.27498 1.00000
  Se5 Se 0.46112 0.16244 0.27498 1.00000
  Se6 Se 0.09946 0.09946 0.80925 1.00000
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