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K8RbAu2O

Alexandria ALEX

Alex-ID: agm004901596 · Space group: P-1 (#2)

Basic Information

Formula
K8RbAu2O
Alex-ID
agm004901596
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
553.47
ų
Cell a
7.6036
Å
Cell b
7.9277
Å
Cell c
11.9608
Å
α angle
50.70
°
β angle
82.79
°
γ angle
85.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8RbAu2O
K
8.00 · 66.7%
Rb
1.00 · 8.3%
Au
2.00 · 16.7%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-26.1703
eV
Raw total energy
-25.4680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_998_spg2

Decomposition

K9O2 K5Au3 K Rb

Computed at

2023-01-09 09:33:55.327902

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: agm004901596).

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 agm004901596
data_agm004901596
_cell_length_a     7.60364
_cell_length_b     7.92766
_cell_length_c     11.96081
_cell_angle_alpha  50.69765
_cell_angle_beta   82.78681
_cell_angle_gamma  85.83696
_cell_volume       553.47151
_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
  K1 K 0.09113 0.68854 0.25790 1.00000
  K2 K 0.73640 0.74094 0.03889 1.00000
  K3 K 0.77099 0.18036 0.08598 1.00000
  K4 K 0.90887 0.31146 0.74210 1.00000
  K5 K 0.26360 0.25906 0.96111 1.00000
  K6 K 0.22901 0.81964 0.91402 1.00000
  K7 K 0.48930 0.76598 0.48841 1.00000
  K8 K 0.51070 0.23402 0.51159 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.62806 0.68278 0.77901 1.00000
  Au2 Au 0.37194 0.31722 0.22099 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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