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CsRb2GeSe4

Alexandria ALEX

Alex-ID: agm004773369 · Space group: I-42m (#121)

Basic Information

Formula
CsRb2GeSe4
Alex-ID
agm004773369
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
341.01
ų
Cell a
8.6435
Å
Cell b
7.6281
Å
Cell c
7.6281
Å
α angle
73.47
°
β angle
55.49
°
γ angle
55.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2GeSe4
Cs
1.00 · 12.5%
Rb
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
-0.7728
eV/atom
Corrected total energy
-27.5538
eV
Raw total energy
-27.5538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
10.9378
Total magnetisation
1.1366
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Rb2Se3 Rb2GeSe3 Rb4GeSe4 Cs2GeSe3

Computed at

2022-07-14 08:49:25.101675

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: agm004773369).

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 agm004773369
data_agm004773369
_cell_length_a     8.64355
_cell_length_b     7.62807
_cell_length_c     7.62807
_cell_angle_alpha  73.47178
_cell_angle_beta   55.48919
_cell_angle_gamma  55.48919
_cell_volume       341.01038
_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 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.74956 0.25044 1.00000
  Rb2 Rb 0.50000 0.25044 0.74956 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.67257 0.52359 0.80422 1.00000
  Se2 Se 0.32743 0.19578 0.47641 1.00000
  Se3 Se 0.00037 0.47641 0.19578 1.00000
  Se4 Se 0.99963 0.80422 0.52359 1.00000
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