Rb2FeH4(SeO5)2

Alexandria ALEX

Alex-ID: agm006297963 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2FeH4(SeO5)2

Alex-ID

agm006297963

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

288.67

Å³

Cell a

5.3477

Cell b

7.5752

Cell c

7.7358

α angle

100.23

β angle

109.16

γ angle

93.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2FeH4(SeO5)2

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

Energy & Stability

Energy above hull

0.0184

eV/atom

Formation energy

-1.5549

eV/atom

Corrected total energy

-109.4635

Raw total energy

-99.7076

Electronic Structure

Indirect band gap

2.5405

Direct band gap

2.5449

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E10_33_spg2

Decomposition

RbFeSe2O7 RbFe3H6(SeO7)2 Rb2SeO4 H2O

Computed at

2024-05-04 03:14:08.394320

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: agm006297963).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006297963
data_agm006297963
_cell_length_a     5.34775
_cell_length_b     7.57522
_cell_length_c     7.73585
_cell_angle_alpha  100.23054
_cell_angle_beta   109.16055
_cell_angle_gamma  93.82255
_cell_volume       288.67106
_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 0.19388 0.22437 0.85439 1.00000
  Rb2 Rb 0.80612 0.77563 0.14561 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.27641 0.16641 0.47264 1.00000
  H2 H 0.72359 0.83359 0.52736 1.00000
  H3 H 0.57895 0.15751 0.47597 1.00000
  H4 H 0.42105 0.84249 0.52403 1.00000
  Se1 Se 0.14818 0.70271 0.75307 1.00000
  Se2 Se 0.85182 0.29729 0.24693 1.00000
  O1 O 0.89903 0.53037 0.69071 1.00000
  O2 O 0.10097 0.46963 0.30929 1.00000
  O3 O 0.20814 0.81818 0.96899 1.00000
  O4 O 0.79186 0.18182 0.03101 1.00000
  O5 O 0.08013 0.84394 0.60228 1.00000
  O6 O 0.91987 0.15606 0.39772 1.00000
  O7 O 0.42393 0.60743 0.74971 1.00000
  O8 O 0.57607 0.39257 0.25029 1.00000
  O9 O 0.46748 0.21751 0.54108 1.00000
  O10 O 0.53252 0.78249 0.45892 1.00000

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