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Cs2Cu2BiO6

Alexandria ALEX

Alex-ID: agm004570848 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Cu2BiO6
Alex-ID
agm004570848
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.09
ų
Cell a
6.0793
Å
Cell b
6.0793
Å
Cell c
7.4711
Å
α angle
65.99
°
β angle
65.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cu2BiO6
Cs
2.00 · 18.2%
Cu
2.00 · 18.2%
Bi
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
-1.2416
eV/atom
Corrected total energy
-57.3202
eV
Raw total energy
-53.1064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0552
eV
DOS at Fermi level
7.6355
Total magnetisation
2.9308
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

CsCuO2 Bi4O7 CsO12 CuO

Computed at

2022-06-24 12:21:55.348640

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: agm004570848).

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 agm004570848
data_agm004570848
_cell_length_a     6.07928
_cell_length_b     6.07928
_cell_length_c     7.47108
_cell_angle_alpha  65.99264
_cell_angle_beta   65.99264
_cell_angle_gamma  60.00000
_cell_volume       211.09029
_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
  Cs1 Cs 0.78897 0.78897 0.63309 1.00000
  Cs2 Cs 0.21103 0.21103 0.36691 1.00000
  Cu1 Cu 0.39389 0.39389 0.81832 1.00000
  Cu2 Cu 0.60611 0.60611 0.18168 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76886 0.76886 0.20805 1.00000
  O2 O 0.25423 0.76886 0.20805 1.00000
  O3 O 0.76886 0.25423 0.20805 1.00000
  O4 O 0.23114 0.74577 0.79195 1.00000
  O5 O 0.74577 0.23114 0.79195 1.00000
  O6 O 0.23114 0.23114 0.79195 1.00000
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