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RbGa(HgSe2)2

Alexandria ALEX

Alex-ID: agm014644572 · Space group: I222 (#23)

Basic Information

Formula
RbGa(HgSe2)2
Alex-ID
agm014644572
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
260.01
ų
Cell a
7.0729
Å
Cell b
7.0729
Å
Cell c
7.0729
Å
α angle
122.63
°
β angle
108.05
°
γ angle
98.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGa(HgSe2)2
Rb
1.00 · 12.5%
Ga
1.00 · 12.5%
Hg
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.5628
eV/atom
Corrected total energy
-23.1834
eV
Raw total energy
-23.1834
eV

Electronic Structure

Indirect band gap
1.2340
eV
Direct band gap
1.2940
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_208_spg139

Decomposition

RbGaSe2 HgSe

Computed at

2024-12-18 06:35:43

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: agm014644572).

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 agm014644572
data_agm014644572
_cell_length_a     7.07292
_cell_length_b     7.07292
_cell_length_c     7.07292
_cell_angle_alpha  122.63131
_cell_angle_beta   108.05205
_cell_angle_gamma  98.67840
_cell_volume       260.01491
_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 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.82446 0.32446 0.50000 1.00000
  Hg2 Hg 0.17554 0.67554 0.50000 1.00000
  Se1 Se 0.33104 0.95354 0.97637 1.00000
  Se2 Se 0.97716 0.35466 0.02363 1.00000
  Se3 Se 0.66896 0.64534 0.62250 1.00000
  Se4 Se 0.02284 0.04646 0.37750 1.00000
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