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Rb2AlFeSe4

Alexandria ALEX

Alex-ID: agm017672566 · Space group: Fddd (#70)

Basic Information

Formula
Rb2AlFeSe4
Alex-ID
agm017672566
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
525.17
ų
Cell a
7.7107
Å
Cell b
7.7107
Å
Cell c
12.8147
Å
α angle
84.94
°
β angle
95.06
°
γ angle
45.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AlFeSe4
Rb
4.00 · 25.0%
Al
2.00 · 12.5%
Fe
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.8839
eV/atom
Corrected total energy
-70.3532
eV
Raw total energy
-70.3532
eV

Electronic Structure

Indirect band gap
0.1643
eV
Direct band gap
0.1954
eV
DOS at Fermi level
1.8856
Total magnetisation
9.9852
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

RbFeSe2 RbAlSe2

Computed at

2024-12-08 02:28:38

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: agm017672566).

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 agm017672566
data_agm017672566
_cell_length_a     7.71065
_cell_length_b     7.71065
_cell_length_c     12.81473
_cell_angle_alpha  84.93538
_cell_angle_beta   95.06462
_cell_angle_gamma  45.09836
_cell_volume       525.16666
_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 0.05388 0.69560 0.60897 1.00000
  Rb2 Rb 0.69560 0.05388 0.89103 1.00000
  Rb3 Rb 0.94612 0.30440 0.39103 1.00000
  Rb4 Rb 0.30440 0.94612 0.10897 1.00000
  Al1 Al 0.62452 0.62452 0.75000 1.00000
  Al2 Al 0.37548 0.37548 0.25000 1.00000
  Fe1 Fe 0.12460 0.12460 0.75000 1.00000
  Fe2 Fe 0.87540 0.87540 0.25000 1.00000
  Se1 Se 0.66734 0.27558 0.14312 1.00000
  Se2 Se 0.58178 0.97694 0.35685 1.00000
  Se3 Se 0.27558 0.66734 0.35688 1.00000
  Se4 Se 0.97694 0.58178 0.14315 1.00000
  Se5 Se 0.33266 0.72442 0.85688 1.00000
  Se6 Se 0.41822 0.02306 0.64315 1.00000
  Se7 Se 0.72442 0.33266 0.64312 1.00000
  Se8 Se 0.02306 0.41822 0.85685 1.00000
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