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Rb2ZrGeSe5

Alexandria ALEX

Alex-ID: agm005149286 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2ZrGeSe5
Alex-ID
agm005149286
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
603.90
ų
Cell a
3.9870
Å
Cell b
10.4791
Å
Cell c
14.7232
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZrGeSe5
Rb
4.00 · 22.2%
Zr
2.00 · 11.1%
Ge
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.9937
eV/atom
Corrected total energy
-82.9945
eV
Raw total energy
-82.9945
eV

Electronic Structure

Indirect band gap
0.4020
eV
Direct band gap
0.4020
eV
DOS at Fermi level
0.1833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb4Zr3Se14 Rb2Ge2Se5 Rb2GeSe3 Rb(ZrSe2)4

Computed at

2023-01-07 21:33:25.743680

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: agm005149286).

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 agm005149286
data_agm005149286
_cell_length_a     3.98698
_cell_length_b     10.47908
_cell_length_c     14.72319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.96650
_cell_volume       603.89910
_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 0.87692 0.75384 0.82621 1.00000
  Rb2 Rb 0.13557 0.27113 0.68716 1.00000
  Rb3 Rb 0.12308 0.24616 0.32621 1.00000
  Rb4 Rb 0.86443 0.72887 0.18716 1.00000
  Zr1 Zr 0.79223 0.58446 0.53365 1.00000
  Zr2 Zr 0.20777 0.41554 0.03365 1.00000
  Ge1 Ge 0.57078 0.14157 0.91740 1.00000
  Ge2 Ge 0.42922 0.85843 0.41740 1.00000
  Se1 Se 0.32599 0.65198 0.00370 1.00000
  Se2 Se 0.68727 0.37455 0.89709 1.00000
  Se3 Se 0.51276 0.02551 0.78557 1.00000
  Se4 Se 0.30846 0.61692 0.65174 1.00000
  Se5 Se 0.94017 0.88035 0.52144 1.00000
  Se6 Se 0.67401 0.34802 0.50370 1.00000
  Se7 Se 0.31273 0.62545 0.39709 1.00000
  Se8 Se 0.48724 0.97449 0.28557 1.00000
  Se9 Se 0.69154 0.38308 0.15174 1.00000
  Se10 Se 0.05983 0.11965 0.02144 1.00000
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