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KFe(SO4)2

Alexandria ALEX

Alex-ID: agm005233290 · Space group: C2/m (#12)

Basic Information

Formula
KFe(SO4)2
Alex-ID
agm005233290
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.77
ų
Cell a
4.9255
Å
Cell b
4.9263
Å
Cell c
8.0397
Å
α angle
86.54
°
β angle
86.55
°
γ angle
63.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe(SO4)2
K
1.00 · 8.3%
Fe
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1478
eV/atom
Corrected total energy
-83.2586
eV
Raw total energy
-73.5804
eV

Electronic Structure

Indirect band gap
2.1514
eV
Direct band gap
2.1589
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0354
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

KFe(SO4)2

Computed at

2024-10-09 13:13:41

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: agm005233290).

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 agm005233290
data_agm005233290
_cell_length_a     4.92545
_cell_length_b     4.92629
_cell_length_c     8.03971
_cell_angle_alpha  86.54335
_cell_angle_beta   86.55370
_cell_angle_gamma  63.91907
_cell_volume       174.77168
_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 1.00000 1.00000 0.50000 1.00000
  Fe1 Fe 1.00000 0.00000 0.00000 1.00000
  S1 S 0.63523 0.63538 0.20229 1.00000
  S2 S 0.36477 0.36462 0.79771 1.00000
  O1 O 0.23582 0.69980 0.82073 1.00000
  O2 O 0.29959 0.76698 0.18000 1.00000
  O3 O 0.76418 0.30020 0.17926 1.00000
  O4 O 0.70041 0.23302 0.82000 1.00000
  O5 O 0.23285 0.23332 0.93227 1.00000
  O6 O 0.76715 0.76668 0.06773 1.00000
  O7 O 0.30869 0.31042 0.62998 1.00000
  O8 O 0.69131 0.68958 0.37002 1.00000
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