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Rb2GeTeS

Alexandria ALEX

Alex-ID: agm005000623 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2GeTeS
Alex-ID
agm005000623
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
395.72
ų
Cell a
4.4471
Å
Cell b
8.9353
Å
Cell c
10.2424
Å
α angle
103.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GeTeS
Rb
4.00 · 40.0%
Ge
2.00 · 20.0%
Te
2.00 · 20.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.9034
eV/atom
Corrected total energy
-36.6772
eV
Raw total energy
-35.3502
eV

Electronic Structure

Indirect band gap
0.8463
eV
Direct band gap
1.1699
eV
DOS at Fermi level
-0.0495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1588_spg11

Decomposition

Rb4GeTe4 Rb4GeS4 Ge

Computed at

2022-07-05 04:49:32.595268

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: agm005000623).

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 agm005000623
data_agm005000623
_cell_length_a     4.44713
_cell_length_b     8.93535
_cell_length_c     10.24244
_cell_angle_alpha  103.51835
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       395.72454
_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 0.75000 0.71832 0.60077 1.00000
  Rb2 Rb 0.75000 0.84910 0.09613 1.00000
  Rb3 Rb 0.25000 0.28168 0.39923 1.00000
  Rb4 Rb 0.25000 0.15090 0.90387 1.00000
  Ge1 Ge 0.25000 0.52086 0.86763 1.00000
  Ge2 Ge 0.75000 0.47914 0.13237 1.00000
  Te1 Te 0.25000 0.63887 0.29642 1.00000
  Te2 Te 0.75000 0.36113 0.70358 1.00000
  S1 S 0.25000 0.76759 0.84345 1.00000
  S2 S 0.75000 0.23241 0.15655 1.00000
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