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KRb2(AsSe3)2

Alexandria ALEX

Alex-ID: agm004578043 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KRb2(AsSe3)2
Alex-ID
agm004578043
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
459.00
ų
Cell a
7.4523
Å
Cell b
7.4501
Å
Cell c
10.4716
Å
α angle
110.84
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2(AsSe3)2
K
1.00 · 9.1%
Rb
2.00 · 18.2%
As
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.4959
eV/atom
Corrected total energy
-38.7351
eV
Raw total energy
-38.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb3AsSe4 K3AsSe4 K2Se5 RbAsSe2

Computed at

2022-06-25 17:41:47.099845

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: agm004578043).

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 agm004578043
data_agm004578043
_cell_length_a     7.45225
_cell_length_b     7.45008
_cell_length_c     10.47159
_cell_angle_alpha  110.83915
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00963
_cell_volume       458.99683
_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
  K1 K 0.50000 0.00000 0.50000 1.00000
  Rb1 Rb 0.71254 0.42508 0.13928 1.00000
  Rb2 Rb 0.28746 0.57492 0.86072 1.00000
  As1 As 0.91855 0.83710 0.75464 1.00000
  As2 As 0.08145 0.16290 0.24536 1.00000
  Se1 Se 0.75212 0.50424 0.78635 1.00000
  Se2 Se 0.24745 0.96431 0.21320 1.00000
  Se3 Se 0.28315 0.03569 0.78680 1.00000
  Se4 Se 0.75255 0.03569 0.78680 1.00000
  Se5 Se 0.71685 0.96431 0.21320 1.00000
  Se6 Se 0.24788 0.49576 0.21365 1.00000
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