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Rb2Er(CuSe2)2

Alexandria ALEX

Alex-ID: agm011457783 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Er(CuSe2)2
Alex-ID
agm011457783
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.92
ų
Cell a
9.2974
Å
Cell b
9.2974
Å
Cell c
7.8399
Å
α angle
63.90
°
β angle
63.90
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Er(CuSe2)2
Rb
2.00 · 22.2%
Er
1.00 · 11.1%
Cu
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.0087
eV/atom
Corrected total energy
-37.8583
eV
Raw total energy
-37.8583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_490_spg2

Decomposition

RbErSe2 Rb(CuSe)2

Computed at

2024-05-03 19:42:16.900540

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: agm011457783).

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 agm011457783
data_agm011457783
_cell_length_a     9.29738
_cell_length_b     9.29738
_cell_length_c     7.83992
_cell_angle_alpha  63.89671
_cell_angle_beta   63.89671
_cell_angle_gamma  25.77033
_cell_volume       262.91729
_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 0.86098 0.86098 0.66562 1.00000
  Rb2 Rb 0.13902 0.13902 0.33438 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.36307 0.36307 0.22170 1.00000
  Cu2 Cu 0.63693 0.63693 0.77830 1.00000
  Se1 Se 0.81888 0.81888 0.15831 1.00000
  Se2 Se 0.18112 0.18112 0.84169 1.00000
  Se3 Se 0.48385 0.48385 0.26755 1.00000
  Se4 Se 0.51615 0.51615 0.73245 1.00000
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