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RbHgGeSe4

Alexandria ALEX

Alex-ID: agm005048645 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbHgGeSe4
Alex-ID
agm005048645
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
466.77
ų
Cell a
6.9963
Å
Cell b
6.6108
Å
Cell c
10.4895
Å
α angle
90.00
°
β angle
105.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHgGeSe4
Rb
2.00 · 14.3%
Hg
2.00 · 14.3%
Ge
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-0.3984
eV/atom
Corrected total energy
-45.3947
eV
Raw total energy
-45.3947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
1.7296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_513_spg11

Decomposition

Rb2Hg3(GeSe4)2 Rb2Ge2Se5 Se

Computed at

2022-07-31 21:24:22.340415

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: agm005048645).

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 agm005048645
data_agm005048645
_cell_length_a     6.99628
_cell_length_b     6.61080
_cell_length_c     10.48947
_cell_angle_alpha  90.00000
_cell_angle_beta   105.82256
_cell_angle_gamma  90.00000
_cell_volume       466.76603
_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 0.78097 0.75000 0.96358 1.00000
  Rb2 Rb 0.21903 0.25000 0.03642 1.00000
  Hg1 Hg 0.74116 0.75000 0.33991 1.00000
  Hg2 Hg 0.25884 0.25000 0.66009 1.00000
  Ge1 Ge 0.22837 0.75000 0.29902 1.00000
  Ge2 Ge 0.77163 0.25000 0.70098 1.00000
  Se1 Se 0.00054 0.52264 0.71239 1.00000
  Se2 Se 0.99946 0.02264 0.28761 1.00000
  Se3 Se 0.99946 0.47736 0.28761 1.00000
  Se4 Se 0.00054 0.97736 0.71239 1.00000
  Se5 Se 0.37852 0.75000 0.12329 1.00000
  Se6 Se 0.62148 0.25000 0.87671 1.00000
  Se7 Se 0.50752 0.75000 0.50033 1.00000
  Se8 Se 0.49248 0.25000 0.49967 1.00000
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