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Rb2Fe(CuSe2)2

Alexandria ALEX

Alex-ID: agm077962086 · Space group: Ibam (#72)

Basic Information

Formula
Rb2Fe(CuSe2)2
Alex-ID
agm077962086
Elements
4
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
461.80
ų
Cell a
9.4789
Å
Cell b
9.4789
Å
Cell c
9.4789
Å
α angle
144.47
°
β angle
105.96
°
γ angle
84.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Fe(CuSe2)2
Rb
4.00 · 22.2%
Fe
2.00 · 11.1%
Cu
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.5737
eV/atom
Corrected total energy
-75.6868
eV
Raw total energy
-75.6868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
6.7162
Total magnetisation
8.0106
μB

Additional Information

Prototype ID

AB2C2D4_34_spg72

Decomposition

RbCuSe FeSe2

Computed at

2025-01-09 08:26:16

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: agm077962086).

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 agm077962086
data_agm077962086
_cell_length_a     9.47893
_cell_length_b     9.47893
_cell_length_c     9.47893
_cell_angle_alpha  144.46683
_cell_angle_beta   105.95694
_cell_angle_gamma  84.91152
_cell_volume       461.80124
_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 0.87285 0.76021 0.63305 1.00000
  Rb2 Rb 0.12715 0.23979 0.36695 1.00000
  Rb3 Rb 0.62715 0.26021 0.88736 1.00000
  Rb4 Rb 0.37285 0.73979 0.11264 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00340 0.25000 0.75340 1.00000
  Cu2 Cu 0.99660 0.75000 0.24660 1.00000
  Cu3 Cu 0.49660 0.25000 0.24660 1.00000
  Cu4 Cu 0.50340 0.75000 0.75340 1.00000
  Se1 Se 0.97047 0.58508 0.86024 1.00000
  Se2 Se 0.02953 0.41492 0.13976 1.00000
  Se3 Se 0.72484 0.11022 0.13976 1.00000
  Se4 Se 0.27516 0.88978 0.86024 1.00000
  Se5 Se 0.52953 0.38978 0.61461 1.00000
  Se6 Se 0.47047 0.61022 0.38539 1.00000
  Se7 Se 0.77516 0.91492 0.38539 1.00000
  Se8 Se 0.22484 0.08508 0.61461 1.00000
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