K2FeH4(SO5)2

Alexandria ALEX

Alex-ID: agm005277822 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2FeH4(SO5)2

Alex-ID

agm005277822

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

244.15

Å³

Cell a

7.0842

Cell b

7.1316

Cell c

5.2402

α angle

95.44

β angle

105.98

γ angle

103.28

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2FeH4(SO5)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

0.0040

eV/atom

Formation energy

-1.9597

eV/atom

Corrected total energy

-118.6981

Raw total energy

-107.6153

Electronic Structure

Indirect band gap

4.0758

Direct band gap

4.0867

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E10_33_spg2

Decomposition

FeH2SO5 K2FeH8(SO6)2 K2SO4

Computed at

2022-12-12 17:15:02.946719

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: agm005277822).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005277822
data_agm005277822
_cell_length_a     7.08421
_cell_length_b     7.13162
_cell_length_c     5.24020
_cell_angle_alpha  95.43896
_cell_angle_beta   105.97931
_cell_angle_gamma  103.27853
_cell_volume       244.15252
_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 0.12830 0.76440 0.77513 1.00000
  K2 K 0.87170 0.23560 0.22487 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.55908 0.84762 0.74900 1.00000
  H2 H 0.44092 0.15238 0.25100 1.00000
  H3 H 0.55141 0.86459 0.44109 1.00000
  H4 H 0.44859 0.13541 0.55891 1.00000
  S1 S 0.21793 0.28732 0.86248 1.00000
  S2 S 0.78207 0.71268 0.13752 1.00000
  O1 O 0.25930 0.42445 0.11850 1.00000
  O2 O 0.74070 0.57555 0.88150 1.00000
  O3 O 0.00558 0.16568 0.77599 1.00000
  O4 O 0.99442 0.83432 0.22401 1.00000
  O5 O 0.36405 0.16167 0.90214 1.00000
  O6 O 0.63595 0.83833 0.09786 1.00000
  O7 O 0.24809 0.40878 0.64955 1.00000
  O8 O 0.75191 0.59122 0.35045 1.00000
  O9 O 0.47881 0.79806 0.55631 1.00000
  O10 O 0.52119 0.20194 0.44369 1.00000

Get direct link