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KRbSe2

Alexandria ALEX

Alex-ID: agm075831759 · Space group: Imm2 (#44)

Basic Information

Formula
KRbSe2
Alex-ID
agm075831759
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
164.37
ų
Cell a
6.3128
Å
Cell b
6.3128
Å
Cell c
5.1244
Å
α angle
66.11
°
β angle
113.89
°
γ angle
112.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbSe2
K
1.00 · 25.0%
Rb
1.00 · 25.0%
Se
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.9161
eV/atom
Corrected total energy
-12.7152
eV
Raw total energy
-12.7152
eV

Electronic Structure

Indirect band gap
1.0874
eV
Direct band gap
1.3108
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2_spg119

Decomposition

RbSe KSe

Computed at

2025-01-09 16:04:23

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: agm075831759).

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 agm075831759
data_agm075831759
_cell_length_a     6.31280
_cell_length_b     6.31280
_cell_length_c     5.12438
_cell_angle_alpha  66.10699
_cell_angle_beta   113.89301
_cell_angle_gamma  112.94032
_cell_volume       164.37152
_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 0.33604 0.66396 0.21114 1.00000
  Rb1 Rb 0.90772 0.09228 0.78411 1.00000
  Se1 Se 0.95196 0.69960 0.50182 1.00000
  Se2 Se 0.30040 0.04804 0.50182 1.00000
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