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Rb8Hg3O

Alexandria ALEX

Alex-ID: agm005963524 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Rb8Hg3O
Alex-ID
agm005963524
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,294.07
ų
Cell a
11.5747
Å
Cell b
11.3621
Å
Cell c
11.3621
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Hg3O
Rb
16.00 · 66.7%
Hg
6.00 · 25.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-36.0396
eV
Raw total energy
-34.6351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.7229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_230_spg186

Decomposition

Rb2Hg Rb9O2 RbHg

Computed at

2023-09-14 10:05:04

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: agm005963524).

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 agm005963524
data_agm005963524
_cell_length_a     11.57470
_cell_length_b     11.36210
_cell_length_c     11.36211
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1294.07132
_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 0.99118 0.10151 0.55076 1.00000
  Rb2 Rb 0.99118 0.44925 0.89849 1.00000
  Rb3 Rb 0.99118 0.44925 0.55076 1.00000
  Rb4 Rb 0.49118 0.89849 0.44924 1.00000
  Rb5 Rb 0.49118 0.55075 0.10151 1.00000
  Rb6 Rb 0.49118 0.55075 0.44924 1.00000
  Rb7 Rb 0.76257 0.42912 0.21456 1.00000
  Rb8 Rb 0.76257 0.78544 0.57088 1.00000
  Rb9 Rb 0.76257 0.78544 0.21456 1.00000
  Rb10 Rb 0.26257 0.57088 0.78544 1.00000
  Rb11 Rb 0.26257 0.21456 0.42912 1.00000
  Rb12 Rb 0.26257 0.21456 0.78544 1.00000
  Rb13 Rb 0.64286 0.33333 0.66667 1.00000
  Rb14 Rb 0.14286 0.66667 0.33333 1.00000
  Rb15 Rb 0.00069 0.00000 0.00000 1.00000
  Rb16 Rb 0.50069 0.00000 0.00000 1.00000
  Hg1 Hg 0.74686 0.70495 0.85247 1.00000
  Hg2 Hg 0.74686 0.14753 0.29505 1.00000
  Hg3 Hg 0.74686 0.14753 0.85247 1.00000
  Hg4 Hg 0.24686 0.29505 0.14753 1.00000
  Hg5 Hg 0.24686 0.85247 0.70495 1.00000
  Hg6 Hg 0.24686 0.85247 0.14753 1.00000
  O1 O 0.12763 0.33333 0.66667 1.00000
  O2 O 0.62763 0.66667 0.33333 1.00000
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