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FeH2SeO5

Alexandria ALEX

Alex-ID: agm007142901 · Space group: C2/c (#15)

Basic Information

Formula
FeH2SeO5
Alex-ID
agm007142901
Elements
4
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
208.60
ų
Cell a
5.4519
Å
Cell b
5.4519
Å
Cell c
7.8694
Å
α angle
73.56
°
β angle
73.56
°
γ angle
98.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeH2SeO5
Fe
2.00 · 11.1%
H
4.00 · 22.2%
Se
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.4143
eV/atom
Corrected total energy
-111.9043
eV
Raw total energy
-99.4154
eV

Electronic Structure

Indirect band gap
2.2071
eV
Direct band gap
2.2385
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D5_49_spg15

Decomposition

Fe2H2Se3O10 Fe2(SeO4)3 FeH11SeO10 FeHO2

Computed at

2024-05-04 00:58:11.590198

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: agm007142901).

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 agm007142901
data_agm007142901
_cell_length_a     5.45192
_cell_length_b     5.45192
_cell_length_c     7.86940
_cell_angle_alpha  73.55923
_cell_angle_beta   73.55923
_cell_angle_gamma  98.36617
_cell_volume       208.59775
_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
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  H1 H 0.62946 0.53911 0.29311 1.00000
  H2 H 0.46089 0.37054 0.20689 1.00000
  H3 H 0.37054 0.46089 0.70689 1.00000
  H4 H 0.53911 0.62946 0.79311 1.00000
  Se1 Se 0.08179 0.91821 0.25000 1.00000
  Se2 Se 0.91821 0.08179 0.75000 1.00000
  O1 O 0.20518 0.81512 0.42080 1.00000
  O2 O 0.18488 0.79482 0.07920 1.00000
  O3 O 0.79482 0.18488 0.57920 1.00000
  O4 O 0.81512 0.20518 0.92080 1.00000
  O5 O 0.17779 0.25169 0.15889 1.00000
  O6 O 0.74831 0.82221 0.34111 1.00000
  O7 O 0.82221 0.74831 0.84111 1.00000
  O8 O 0.25169 0.17779 0.65889 1.00000
  O9 O 0.61663 0.38337 0.25000 1.00000
  O10 O 0.38337 0.61663 0.75000 1.00000
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