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Rb3(AsSe2)2

Alexandria ALEX

Alex-ID: agm005649381 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(AsSe2)2
Alex-ID
agm005649381
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
695.21
ų
Cell a
8.6900
Å
Cell b
9.9512
Å
Cell c
9.4602
Å
α angle
121.73
°
β angle
92.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(AsSe2)2
Rb
6.00 · 33.3%
As
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.7040
eV/atom
Corrected total energy
-65.0000
eV
Raw total energy
-65.0000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Rb3AsSe3 RbAsSe2 As

Computed at

2023-06-26 17:46:40.900337

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: agm005649381).

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 agm005649381
data_agm005649381
_cell_length_a     8.69004
_cell_length_b     9.95121
_cell_length_c     9.46023
_cell_angle_alpha  121.73217
_cell_angle_beta   92.00108
_cell_angle_gamma  90.00002
_cell_volume       695.20962
_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 0.11394 0.76405 0.73843 1.00000
  Rb2 Rb 0.38606 0.02562 0.26157 1.00000
  Rb3 Rb 0.88606 0.23595 0.26157 1.00000
  Rb4 Rb 0.61394 0.97438 0.73843 1.00000
  Rb5 Rb 0.75000 0.51066 0.00000 1.00000
  Rb6 Rb 0.25000 0.48934 1.00000 1.00000
  As1 As 0.52196 0.53619 0.38546 1.00000
  As2 As 0.97804 0.15073 0.61454 1.00000
  As3 As 0.47804 0.46381 0.61454 1.00000
  As4 As 0.02196 0.84927 0.38546 1.00000
  Se1 Se 0.49379 0.71058 0.86928 1.00000
  Se2 Se 0.00621 0.84131 0.13072 1.00000
  Se3 Se 0.50621 0.28942 0.13072 1.00000
  Se4 Se 0.99379 0.15869 0.86928 1.00000
  Se5 Se 0.78310 0.62577 0.43348 1.00000
  Se6 Se 0.71690 0.19229 0.56652 1.00000
  Se7 Se 0.21690 0.37423 0.56652 1.00000
  Se8 Se 0.28310 0.80771 0.43348 1.00000
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