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Rb8Au2SeO

Alexandria ALEX

Alex-ID: agm004900550 · Space group: P2/m (#10)

Basic Information

Formula
Rb8Au2SeO
Alex-ID
agm004900550
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
606.03
ų
Cell a
7.9231
Å
Cell b
7.8965
Å
Cell c
9.6876
Å
α angle
90.01
°
β angle
90.00
°
γ angle
89.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Au2SeO
Rb
8.00 · 66.7%
Au
2.00 · 16.7%
Se
1.00 · 8.3%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.6185
eV/atom
Corrected total energy
-30.1660
eV
Raw total energy
-29.4637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
3.7848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Rb12Au5O3 Rb5Au3 Rb3O Rb2Se

Computed at

2023-01-06 17:13:14.854401

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: agm004900550).

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 agm004900550
data_agm004900550
_cell_length_a     7.92312
_cell_length_b     7.89654
_cell_length_c     9.68765
_cell_angle_alpha  90.00501
_cell_angle_beta   89.99553
_cell_angle_gamma  89.06827
_cell_volume       606.03004
_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 0.16981 0.81855 0.21217 1.00000
  Rb2 Rb 0.74328 0.75658 0.00001 1.00000
  Rb3 Rb 0.83020 0.18144 0.21222 1.00000
  Rb4 Rb 0.83019 0.18145 0.78783 1.00000
  Rb5 Rb 0.25672 0.24342 0.99999 1.00000
  Rb6 Rb 0.16980 0.81856 0.78778 1.00000
  Rb7 Rb 0.69671 0.71087 0.50001 1.00000
  Rb8 Rb 0.30329 0.28913 0.49999 1.00000
  Au1 Au 0.50001 0.50001 0.77372 1.00000
  Au2 Au 0.49999 0.49999 0.22628 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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