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RbAsSe2

Alexandria ALEX

Alex-ID: agm005648539 · Space group: P2_1/c (#14)

Basic Information

Formula
RbAsSe2
Alex-ID
agm005648539
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
525.77
ų
Cell a
7.1346
Å
Cell b
7.6356
Å
Cell c
9.8567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAsSe2
Rb
4.00 · 25.0%
As
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.6065
eV/atom
Corrected total energy
-60.0970
eV
Raw total energy
-60.0970
eV

Electronic Structure

Indirect band gap
0.8330
eV
Direct band gap
0.8916
eV
DOS at Fermi level
-0.1142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_94_spg14

Decomposition

RbAsSe2

Computed at

2023-07-11 19:33:25.986935

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: agm005648539).

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 agm005648539
data_agm005648539
_cell_length_a     7.13464
_cell_length_b     7.63557
_cell_length_c     9.85670
_cell_angle_alpha  89.99910
_cell_angle_beta   89.99984
_cell_angle_gamma  101.72162
_cell_volume       525.76665
_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 0.78281 0.66954 0.43837 1.00000
  Rb2 Rb 0.28281 0.66954 0.06163 1.00000
  Rb3 Rb 0.21719 0.33046 0.56163 1.00000
  Rb4 Rb 0.71719 0.33046 0.93837 1.00000
  As1 As 0.14685 0.09950 0.15947 1.00000
  As2 As 0.85315 0.90050 0.84053 1.00000
  As3 As 0.64685 0.09950 0.34054 1.00000
  As4 As 0.35315 0.90050 0.65946 1.00000
  Se1 Se 0.54098 0.69091 0.74939 1.00000
  Se2 Se 0.95902 0.30909 0.24939 1.00000
  Se3 Se 0.69729 0.18454 0.57277 1.00000
  Se4 Se 0.80272 0.81547 0.07276 1.00000
  Se5 Se 0.04098 0.69091 0.75061 1.00000
  Se6 Se 0.45902 0.30909 0.25061 1.00000
  Se7 Se 0.19728 0.18453 0.92724 1.00000
  Se8 Se 0.30271 0.81546 0.42723 1.00000
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