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KFeH5(SO5)2

Alexandria ALEX

Alex-ID: agm005245787 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KFeH5(SO5)2
Alex-ID
agm005245787
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.93
ų
Cell a
5.6892
Å
Cell b
6.0770
Å
Cell c
8.3077
Å
α angle
103.67
°
β angle
111.19
°
γ angle
91.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFeH5(SO5)2
K
1.00 · 5.3%
Fe
1.00 · 5.3%
H
5.00 · 26.3%
S
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.3376
eV/atom
Formation energy
-1.5156
eV/atom
Corrected total energy
-112.3972
eV
Raw total energy
-101.3143
eV

Electronic Structure

Indirect band gap
0.5207
eV
Direct band gap
0.6529
eV
DOS at Fermi level
-0.0973
Total magnetisation
6.0028
μB

Additional Information

Prototype ID

ABC2D5E10_11_spg1

Decomposition

FeH2SO5 KHSO4 H2O

Computed at

2022-12-12 14:54:05.851461

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: agm005245787).

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 agm005245787
data_agm005245787
_cell_length_a     5.68922
_cell_length_b     6.07698
_cell_length_c     8.30767
_cell_angle_alpha  103.66800
_cell_angle_beta   111.19015
_cell_angle_gamma  91.96913
_cell_volume       257.93491
_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
  K1 K 0.99382 0.09041 0.58349 1.00000
  Fe1 Fe 0.07326 0.04306 0.07563 1.00000
  H1 H 0.63838 0.05913 0.81275 1.00000
  H2 H 0.18214 0.74801 0.84865 1.00000
  H3 H 0.94820 0.74396 0.20116 1.00000
  H4 H 0.69180 0.28614 0.99037 1.00000
  H5 H 0.34684 0.84150 0.38624 1.00000
  S1 S 0.57323 0.40305 0.26389 1.00000
  S2 S 0.55443 0.59752 0.74444 1.00000
  O1 O 0.08344 0.87185 0.23825 1.00000
  O2 O 0.63490 0.51626 0.13896 1.00000
  O3 O 0.66495 0.46535 0.62371 1.00000
  O4 O 0.69865 0.19557 0.27999 1.00000
  O5 O 0.14800 0.90633 0.88162 1.00000
  O6 O 0.52218 0.85393 0.48565 1.00000
  O7 O 0.45969 0.86837 0.64043 1.00000
  O8 O 0.28255 0.34224 0.19549 1.00000
  O9 O 0.29779 0.49652 0.71711 1.00000
  O10 O 0.76774 0.16379 0.93015 1.00000
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