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RbCu(BiSe2)2

Alexandria ALEX

Alex-ID: agm004777486 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
RbCu(BiSe2)2
Alex-ID
agm004777486
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
466.47
ų
Cell a
4.2385
Å
Cell b
7.6049
Å
Cell c
15.0684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCu(BiSe2)2
Rb
2.00 · 12.5%
Cu
2.00 · 12.5%
Bi
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.5194
eV/atom
Corrected total energy
-62.0137
eV
Raw total energy
-62.0136
eV

Electronic Structure

Indirect band gap
0.3099
eV
Direct band gap
0.3247
eV
DOS at Fermi level
0.8627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Rb(CuSe)3 Rb2Bi4Se7 RbBi3Se5 Cu

Computed at

2022-07-13 16:40:37.324086

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: agm004777486).

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 agm004777486
data_agm004777486
_cell_length_a     4.23854
_cell_length_b     7.60494
_cell_length_c     15.06839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.18085
_cell_volume       466.47174
_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 0.10686 0.21372 0.75000 1.00000
  Rb2 Rb 0.89314 0.78628 0.25000 1.00000
  Cu1 Cu 0.84420 0.68839 0.75000 1.00000
  Cu2 Cu 0.15580 0.31161 0.25000 1.00000
  Bi1 Bi 0.36528 0.73057 0.55850 1.00000
  Bi2 Bi 0.63472 0.26943 0.05850 1.00000
  Bi3 Bi 0.63472 0.26943 0.44150 1.00000
  Bi4 Bi 0.36528 0.73057 0.94150 1.00000
  Se1 Se 0.26135 0.52269 0.11107 1.00000
  Se2 Se 0.73865 0.47731 0.61107 1.00000
  Se3 Se 0.73865 0.47731 0.88893 1.00000
  Se4 Se 0.26135 0.52269 0.38893 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.42220 0.84440 0.75000 1.00000
  Se8 Se 0.57780 0.15560 0.25000 1.00000
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