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CsRbSe2

Alexandria ALEX

Alex-ID: agm014357053 · Space group: C2/c (#15)

Basic Information

Formula
CsRbSe2
Alex-ID
agm014357053
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.86
ų
Cell a
6.6904
Å
Cell b
6.6904
Å
Cell c
8.1484
Å
α angle
87.58
°
β angle
92.42
°
γ angle
88.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbSe2
Cs
2.00 · 25.0%
Rb
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.9339
eV/atom
Corrected total energy
-25.0813
eV
Raw total energy
-25.0813
eV

Electronic Structure

Indirect band gap
1.5344
eV
Direct band gap
1.6325
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_77_spg63

Decomposition

RbSe CsSe

Computed at

2025-01-29 08:09:47

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: agm014357053).

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 agm014357053
data_agm014357053
_cell_length_a     6.69043
_cell_length_b     6.69043
_cell_length_c     8.14843
_cell_angle_alpha  87.57623
_cell_angle_beta   92.42377
_cell_angle_gamma  88.10400
_cell_volume       363.86452
_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
  Cs1 Cs 0.60992 0.60992 0.25000 1.00000
  Cs2 Cs 0.39008 0.39008 0.75000 1.00000
  Rb1 Rb 0.10049 0.10049 0.25000 1.00000
  Rb2 Rb 0.89951 0.89951 0.75000 1.00000
  Se1 Se 0.89702 0.40339 0.90915 1.00000
  Se2 Se 0.40339 0.89702 0.59085 1.00000
  Se3 Se 0.10298 0.59661 0.09085 1.00000
  Se4 Se 0.59661 0.10298 0.40915 1.00000
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