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Rb3(AgHg2)2

Alexandria ALEX

Alex-ID: agm005607420 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(AgHg2)2
Alex-ID
agm005607420
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.70
ų
Cell a
5.0827
Å
Cell b
7.0114
Å
Cell c
10.1198
Å
α angle
103.93
°
β angle
90.00
°
γ angle
111.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(AgHg2)2
Rb
3.00 · 33.3%
Ag
2.00 · 22.2%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-0.1131
eV/atom
Corrected total energy
-11.0670
eV
Raw total energy
-11.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_600_spg12

Decomposition

Rb3Hg5 Ag RbHg

Computed at

2023-06-28 00:48:16.402760

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: agm005607420).

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 agm005607420
data_agm005607420
_cell_length_a     5.08265
_cell_length_b     7.01141
_cell_length_c     10.11982
_cell_angle_alpha  103.93484
_cell_angle_beta   90.00000
_cell_angle_gamma  111.25109
_cell_volume       324.69883
_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 0.66756 0.33512 0.66180 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.33244 0.66488 0.33820 1.00000
  Ag1 Ag 0.60638 0.21276 0.27894 1.00000
  Ag2 Ag 0.39362 0.78724 0.72106 1.00000
  Hg1 Hg 0.71720 0.43441 0.06578 1.00000
  Hg2 Hg 0.28280 0.56559 0.93422 1.00000
  Hg3 Hg 0.94485 0.88970 0.61796 1.00000
  Hg4 Hg 0.05515 0.11030 0.38204 1.00000
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