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Rb3(FeSe2)2

Alexandria ALEX

Alex-ID: agm005642020 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(FeSe2)2
Alex-ID
agm005642020
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
580.52
ų
Cell a
7.3526
Å
Cell b
9.1491
Å
Cell c
9.1491
Å
α angle
71.57
°
β angle
94.99
°
γ angle
94.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(FeSe2)2
Rb
6.00 · 33.3%
Fe
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.7207
eV/atom
Corrected total energy
-80.5540
eV
Raw total energy
-80.5540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
5.8148
Total magnetisation
17.7698
μB

Additional Information

Prototype ID

A2B3C4_151_spg15

Decomposition

RbFeSe2 Rb7(FeSe2)4

Computed at

2023-06-27 00:33:33.293141

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: agm005642020).

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 agm005642020
data_agm005642020
_cell_length_a     7.35258
_cell_length_b     9.14911
_cell_length_c     9.14911
_cell_angle_alpha  71.56765
_cell_angle_beta   94.98579
_cell_angle_gamma  94.98581
_cell_volume       580.52196
_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 0.05201 0.25718 0.98743 1.00000
  Rb2 Rb 0.44799 0.01257 0.74282 1.00000
  Rb3 Rb 0.94799 0.74282 0.01257 1.00000
  Rb4 Rb 0.55201 0.98743 0.25718 1.00000
  Rb5 Rb 0.75000 0.41358 0.58642 1.00000
  Rb6 Rb 0.25000 0.58642 0.41358 1.00000
  Fe1 Fe 0.55020 0.40976 0.15264 1.00000
  Fe2 Fe 0.94980 0.84736 0.59024 1.00000
  Fe3 Fe 0.44980 0.59024 0.84736 1.00000
  Fe4 Fe 0.05020 0.15264 0.40976 1.00000
  Se1 Se 0.51513 0.31651 0.92797 1.00000
  Se2 Se 0.98487 0.07203 0.68349 1.00000
  Se3 Se 0.48487 0.68349 0.07203 1.00000
  Se4 Se 0.01513 0.92797 0.31651 1.00000
  Se5 Se 0.87308 0.37394 0.25774 1.00000
  Se6 Se 0.62692 0.74226 0.62606 1.00000
  Se7 Se 0.12692 0.62606 0.74226 1.00000
  Se8 Se 0.37308 0.25774 0.37394 1.00000
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