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Rb(Cu4Se3)2

Alexandria ALEX

Alex-ID: agm072855367 · Space group: R-3 (#148)

Basic Information

Formula
Rb(Cu4Se3)2
Alex-ID
agm072855367
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
317.06
ų
Cell a
6.9396
Å
Cell b
6.9396
Å
Cell c
6.9396
Å
α angle
99.95
°
β angle
99.95
°
γ angle
99.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Cu4Se3)2
Rb
1.00 · 6.7%
Cu
8.00 · 53.3%
Se
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-58.5220
eV
Raw total energy
-58.5220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Cu3Se2 Rb(CuSe)3 Cu

Computed at

2024-10-05 22:53:48.140472

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: agm072855367).

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 agm072855367
data_agm072855367
_cell_length_a     6.93965
_cell_length_b     6.93965
_cell_length_c     6.93965
_cell_angle_alpha  99.95496
_cell_angle_beta   99.95496
_cell_angle_gamma  99.95496
_cell_volume       317.05630
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.35899 0.35899 0.35899 1.00000
  Cu2 Cu 0.64101 0.64101 0.64101 1.00000
  Cu3 Cu 0.17742 0.53615 0.61318 1.00000
  Cu4 Cu 0.61318 0.17742 0.53615 1.00000
  Cu5 Cu 0.53615 0.61318 0.17742 1.00000
  Cu6 Cu 0.82258 0.46385 0.38682 1.00000
  Cu7 Cu 0.38682 0.82258 0.46385 1.00000
  Cu8 Cu 0.46385 0.38682 0.82258 1.00000
  Se1 Se 0.55869 0.25841 0.12159 1.00000
  Se2 Se 0.12159 0.55869 0.25841 1.00000
  Se3 Se 0.25841 0.12159 0.55869 1.00000
  Se4 Se 0.44131 0.74159 0.87841 1.00000
  Se5 Se 0.87841 0.44131 0.74159 1.00000
  Se6 Se 0.74159 0.87841 0.44131 1.00000
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