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RbHg2GeSe4

Alexandria ALEX

Alex-ID: agm004773370 · Space group: Fmm2 (#42)

Basic Information

Formula
RbHg2GeSe4
Alex-ID
agm004773370
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
248.64
ų
Cell a
7.4501
Å
Cell b
7.4501
Å
Cell c
6.9053
Å
α angle
122.46
°
β angle
122.46
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHg2GeSe4
Rb
1.00 · 12.5%
Hg
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.3984
eV/atom
Corrected total energy
-23.4567
eV
Raw total energy
-23.4567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Rb2Hg3(GeSe4)2 Hg

Computed at

2022-07-14 08:49:05.973405

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: agm004773370).

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 agm004773370
data_agm004773370
_cell_length_a     7.45006
_cell_length_b     7.45006
_cell_length_c     6.90532
_cell_angle_alpha  122.46463
_cell_angle_beta   122.46463
_cell_angle_gamma  90.28301
_cell_volume       248.64285
_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 0.99805 0.99805 0.99610 1.00000
  Hg1 Hg 0.75752 0.25752 0.51503 1.00000
  Hg2 Hg 0.25752 0.75752 0.51503 1.00000
  Ge1 Ge 0.49875 0.49875 0.99750 1.00000
  Se1 Se 0.53329 0.53329 0.68899 1.00000
  Se2 Se 0.46201 0.83746 0.29947 1.00000
  Se3 Se 0.83746 0.46201 0.29947 1.00000
  Se4 Se 0.15570 0.15570 0.68899 1.00000
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