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RbAu(SeO4)2

Alexandria ALEX

Alex-ID: agm002176014 · Space group: P-1 (#2)

Basic Information

Formula
RbAu(SeO4)2
Alex-ID
agm002176014
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.99
ų
Cell a
4.4823
Å
Cell b
5.5625
Å
Cell c
9.4349
Å
α angle
74.48
°
β angle
86.63
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAu(SeO4)2
O
8.00 · 66.7%
Au
1.00 · 8.3%
Se
2.00 · 16.7%
Rb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.1592
eV/atom
Corrected total energy
-64.8017
eV
Raw total energy
-59.1834
eV

Electronic Structure

Indirect band gap
1.8017
eV
Direct band gap
1.8741
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_39_spg2

Decomposition

RbAu(SeO4)2

Computed at

2018-06-17 07:18:58

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: agm002176014).

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 agm002176014
data_agm002176014
_cell_length_a     4.48233
_cell_length_b     5.56254
_cell_length_c     9.43486
_cell_angle_alpha  74.48144
_cell_angle_beta   86.62537
_cell_angle_gamma  73.23667
_cell_volume       216.98974
_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
  O1 O 0.50886 0.62894 0.23913 1.00000
  O2 O 0.68284 0.08325 0.12194 1.00000
  O3 O 0.31716 0.91675 0.87806 1.00000
  O4 O 0.81043 0.77409 0.41855 1.00000
  O5 O 0.18957 0.22591 0.58145 1.00000
  O6 O 0.77572 0.89298 0.68902 1.00000
  O7 O 0.22428 0.10702 0.31098 1.00000
  O8 O 0.49114 0.37106 0.76087 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.43720 0.10655 0.73587 1.00000
  Se2 Se 0.56280 0.89345 0.26413 1.00000
  Rb1 Rb 0.00000 0.50000 0.00000 1.00000
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