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RbFeHSe2

Alexandria ALEX

Alex-ID: agm007486377 · Space group: P2_1/m (#11)

Basic Information

Formula
RbFeHSe2
Alex-ID
agm007486377
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
219.26
ų
Cell a
3.6177
Å
Cell b
7.3057
Å
Cell c
8.7723
Å
α angle
71.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFeHSe2
Rb
2.00 · 20.0%
Fe
2.00 · 20.0%
H
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-0.4073
eV/atom
Corrected total energy
-43.3755
eV
Raw total energy
-43.3755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
7.4489
Total magnetisation
4.0171
μB

Additional Information

Prototype ID

ABCD2_69_spg11

Decomposition

RbHSe FeSe

Computed at

2024-05-29 09:41:37.496080

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: agm007486377).

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 agm007486377
data_agm007486377
_cell_length_a     3.61774
_cell_length_b     7.30568
_cell_length_c     8.77226
_cell_angle_alpha  71.02704
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.25526
_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 0.75000 0.15969 0.19405 1.00000
  Rb2 Rb 0.25000 0.84031 0.80595 1.00000
  Fe1 Fe 0.75000 0.35373 0.65480 1.00000
  Fe2 Fe 0.25000 0.64627 0.34520 1.00000
  H1 H 0.75000 0.13378 0.73474 1.00000
  H2 H 0.25000 0.86622 0.26526 1.00000
  Se1 Se 0.25000 0.34639 0.83641 1.00000
  Se2 Se 0.25000 0.29295 0.48945 1.00000
  Se3 Se 0.75000 0.65361 0.16359 1.00000
  Se4 Se 0.75000 0.70705 0.51055 1.00000
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