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Rb2(CuSe)3

Alexandria ALEX

Alex-ID: agm012458482 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Rb2(CuSe)3
Alex-ID
agm012458482
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
480.08
ų
Cell a
7.0705
Å
Cell b
7.0705
Å
Cell c
11.0887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2(CuSe)3
Rb
4.00 · 25.0%
Cu
6.00 · 37.5%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.5268
eV/atom
Corrected total energy
-58.2027
eV
Raw total energy
-58.2027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Rb(CuSe)2 RbCuSe

Computed at

2024-11-09 17:07:02.336997

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: agm012458482).

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 agm012458482
data_agm012458482
_cell_length_a     7.07050
_cell_length_b     7.07050
_cell_length_c     11.08873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       480.07915
_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 0.33333 0.66667 0.00000 1.00000
  Rb2 Rb 0.66667 0.33333 0.50000 1.00000
  Rb3 Rb 0.66667 0.33333 0.00000 1.00000
  Rb4 Rb 0.33333 0.66667 0.50000 1.00000
  Cu1 Cu 0.67051 0.67051 0.25000 1.00000
  Cu2 Cu 0.32949 0.00000 0.25000 1.00000
  Cu3 Cu 0.00000 0.32949 0.25000 1.00000
  Cu4 Cu 0.32949 0.32949 0.75000 1.00000
  Cu5 Cu 0.67051 0.00000 0.75000 1.00000
  Cu6 Cu 0.00000 0.67051 0.75000 1.00000
  Se1 Se 0.33600 0.33600 0.25000 1.00000
  Se2 Se 0.66400 0.00000 0.25000 1.00000
  Se3 Se 0.00000 0.66400 0.25000 1.00000
  Se4 Se 0.66400 0.66400 0.75000 1.00000
  Se5 Se 0.33600 0.00000 0.75000 1.00000
  Se6 Se 0.00000 0.33600 0.75000 1.00000
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