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Rb2HgAuO

Alexandria ALEX

Alex-ID: agm005000908 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2HgAuO
Alex-ID
agm005000908
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
326.25
ų
Cell a
4.5871
Å
Cell b
7.8135
Å
Cell c
9.7586
Å
α angle
111.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HgAuO
Rb
4.00 · 40.0%
Hg
2.00 · 20.0%
Au
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.7044
eV/atom
Corrected total energy
-28.1068
eV
Raw total energy
-26.7023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
4.2581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1664_spg11

Decomposition

RbHg2Au Rb3AuO2

Computed at

2022-07-04 23:20:50.231515

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: agm005000908).

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 agm005000908
data_agm005000908
_cell_length_a     4.58715
_cell_length_b     7.81350
_cell_length_c     9.75865
_cell_angle_alpha  111.13206
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.24534
_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 0.75000 0.79624 0.63771 1.00000
  Rb2 Rb 0.75000 0.81225 0.02959 1.00000
  Rb3 Rb 0.25000 0.20376 0.36229 1.00000
  Rb4 Rb 0.25000 0.18775 0.97041 1.00000
  Hg1 Hg 0.25000 0.69812 0.30180 1.00000
  Hg2 Hg 0.75000 0.30188 0.69820 1.00000
  Au1 Au 0.25000 0.52470 0.75417 1.00000
  Au2 Au 0.75000 0.47530 0.24583 1.00000
  O1 O 0.25000 0.80985 0.82907 1.00000
  O2 O 0.75000 0.19015 0.17093 1.00000
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