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Fe(SO3)2

Alexandria ALEX

Alex-ID: agm005686493 · Space group: P-1 (#2)

Basic Information

Formula
Fe(SO3)2
Alex-ID
agm005686493
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
273.71
ų
Cell a
7.3309
Å
Cell b
6.4888
Å
Cell c
6.6359
Å
α angle
89.33
°
β angle
85.15
°
γ angle
60.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(SO3)2
Fe
2.00 · 11.1%
S
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-1.9100
eV/atom
Corrected total energy
-127.3144
eV
Raw total energy
-110.7671
eV

Electronic Structure

Indirect band gap
3.4088
eV
Direct band gap
3.4512
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C6_3100_spg2

Decomposition

FeSO4 SO2

Computed at

2023-07-13 02:07:01.083033

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: agm005686493).

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 agm005686493
data_agm005686493
_cell_length_a     7.33087
_cell_length_b     6.48883
_cell_length_c     6.63587
_cell_angle_alpha  89.33135
_cell_angle_beta   85.15167
_cell_angle_gamma  60.54406
_cell_volume       273.71042
_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 0.28903 0.10385 0.85504 1.00000
  Fe2 Fe 0.71097 0.89615 0.14496 1.00000
  S1 S 0.16988 0.67138 0.86730 1.00000
  S2 S 0.20810 0.23182 0.35623 1.00000
  S3 S 0.83012 0.32862 0.13270 1.00000
  S4 S 0.79190 0.76818 0.64377 1.00000
  O1 O 0.31044 0.77194 0.87237 1.00000
  O2 O 0.97856 0.18994 0.30004 1.00000
  O3 O 0.68956 0.22806 0.12763 1.00000
  O4 O 0.02144 0.81006 0.69996 1.00000
  O5 O 0.73199 0.91965 0.46818 1.00000
  O6 O 0.70778 0.58081 0.19610 1.00000
  O7 O 0.26801 0.08035 0.53182 1.00000
  O8 O 0.29222 0.41919 0.80390 1.00000
  O9 O 0.04205 0.70772 0.06097 1.00000
  O10 O 0.35847 0.09786 0.17382 1.00000
  O11 O 0.95795 0.29228 0.93903 1.00000
  O12 O 0.64153 0.90214 0.82618 1.00000
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