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Rb2Mg(GeSe3)2

Alexandria ALEX

Alex-ID: agm004569804 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Mg(GeSe3)2
Alex-ID
agm004569804
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
377.63
ų
Cell a
7.4163
Å
Cell b
7.4163
Å
Cell c
9.0105
Å
α angle
65.70
°
β angle
65.70
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg(GeSe3)2
Rb
2.00 · 18.2%
Mg
1.00 · 9.1%
Ge
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1987
eV/atom
Formation energy
-0.6124
eV/atom
Corrected total energy
-40.4441
eV
Raw total energy
-40.4441
eV

Electronic Structure

Indirect band gap
0.0348
eV
Direct band gap
0.0543
eV
DOS at Fermi level
0.8623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb2MgGe3Se8 Rb2MgGeSe4

Computed at

2022-06-24 03:53:12.234371

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: agm004569804).

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 agm004569804
data_agm004569804
_cell_length_a     7.41625
_cell_length_b     7.41625
_cell_length_c     9.01047
_cell_angle_alpha  65.69869
_cell_angle_beta   65.69869
_cell_angle_gamma  60.00000
_cell_volume       377.63300
_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 0.77807 0.77807 0.66579 1.00000
  Rb2 Rb 0.22193 0.22193 0.33421 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.40510 0.40510 0.78469 1.00000
  Ge2 Ge 0.59490 0.59490 0.21531 1.00000
  Se1 Se 0.76243 0.76243 0.24498 1.00000
  Se2 Se 0.23015 0.76243 0.24498 1.00000
  Se3 Se 0.76243 0.23015 0.24498 1.00000
  Se4 Se 0.23757 0.76985 0.75502 1.00000
  Se5 Se 0.76985 0.23757 0.75502 1.00000
  Se6 Se 0.23757 0.23757 0.75502 1.00000
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