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Fe(SO4)2

Alexandria ALEX

Alex-ID: agm005877803 · Space group: C2/m (#12)

Basic Information

Formula
Fe(SO4)2
Alex-ID
agm005877803
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.05
ų
Cell a
4.6958
Å
Cell b
6.1431
Å
Cell c
6.1431
Å
α angle
87.18
°
β angle
85.71
°
γ angle
85.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(SO4)2
Fe
1.00 · 9.1%
S
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-1.7511
eV/atom
Corrected total energy
-75.6458
eV
Raw total energy
-65.9676
eV

Electronic Structure

Indirect band gap
0.0325
eV
Direct band gap
0.0864
eV
DOS at Fermi level
5.5337
Total magnetisation
3.9126
μB

Additional Information

Prototype ID

AB2C8_218_spg12

Decomposition

SO5 Fe2(SO4)3 SO3

Computed at

2023-09-28 14:08:40

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: agm005877803).

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 agm005877803
data_agm005877803
_cell_length_a     4.69585
_cell_length_b     6.14313
_cell_length_c     6.14313
_cell_angle_alpha  87.17763
_cell_angle_beta   85.70639
_cell_angle_gamma  85.70638
_cell_volume       176.04908
_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 0.00000 0.00000 1.00000
  S1 S 0.64459 0.78939 0.78939 1.00000
  S2 S 0.35541 0.21061 0.21061 1.00000
  O1 O 0.21836 0.99169 0.26522 1.00000
  O2 O 0.21836 0.26522 0.99169 1.00000
  O3 O 0.78164 0.00831 0.73478 1.00000
  O4 O 0.27890 0.37048 0.37048 1.00000
  O5 O 0.78164 0.73478 0.00831 1.00000
  O6 O 0.33120 0.82982 0.82982 1.00000
  O7 O 0.66880 0.17018 0.17018 1.00000
  O8 O 0.72110 0.62952 0.62952 1.00000
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