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RbCuSe

Alexandria ALEX

Alex-ID: agm003201715 · Space group: Cmcm (#63)

Basic Information

Formula
RbCuSe
Alex-ID
agm003201715
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.52
ų
Cell a
5.2533
Å
Cell b
9.5488
Å
Cell c
5.1091
Å
α angle
122.41
°
β angle
89.99
°
γ angle
74.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCuSe
Se
2.00 · 33.3%
Cu
2.00 · 33.3%
Rb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6948
eV/atom
Corrected total energy
-21.4048
eV
Raw total energy
-21.4048
eV

Electronic Structure

Indirect band gap
1.5145
eV
Direct band gap
1.5471
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_255_spg63

Decomposition

RbCuSe

Computed at

2021-12-03 00:44:34.605548

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: agm003201715).

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 agm003201715
data_agm003201715
_cell_length_a     5.25330
_cell_length_b     9.54877
_cell_length_c     5.10913
_cell_angle_alpha  122.40867
_cell_angle_beta   89.99439
_cell_angle_gamma  74.01007
_cell_volume       204.52297
_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
  Se1 Se 0.18193 0.97159 0.36976 1.00000
  Se2 Se 0.93207 0.47149 0.37066 1.00000
  Cu1 Cu 0.05665 0.22162 0.37040 1.00000
  Cu2 Cu 0.05665 0.22159 0.87030 1.00000
  Rb1 Rb 0.41231 0.51093 0.91008 1.00000
  Rb2 Rb 0.70180 0.93191 0.82999 1.00000
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