In2Fe(S2O7)2

Alexandria ALEX

Alex-ID: agm010693643 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

In2Fe(S2O7)2

Alex-ID

agm010693643

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

295.84

Å³

Cell a

5.3159

Cell b

8.3021

Cell c

8.1822

α angle

118.15

β angle

109.02

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

In2Fe(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0222

eV/atom

Formation energy

-1.9744

eV/atom

Corrected total energy

-141.3892

Raw total energy

-126.1703

Electronic Structure

Indirect band gap

3.2411

Direct band gap

3.3350

DOS at Fermi level

0.0000

Total magnetisation

4.0154

μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

In2S3 In2(SO4)3 FeSO4

Computed at

2025-03-10 08:34:53

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: agm010693643).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010693643
data_agm010693643
_cell_length_a     5.31591
_cell_length_b     8.30206
_cell_length_c     8.18224
_cell_angle_alpha  118.14956
_cell_angle_beta   109.02098
_cell_angle_gamma  90.00173
_cell_volume       295.84341
_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
  In1 In 0.24606 0.24061 0.49356 1.00000
  In2 In 0.75394 0.75939 0.50644 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  S1 S 0.11265 0.77218 0.22500 1.00000
  S2 S 0.88735 0.22782 0.77500 1.00000
  S3 S 0.62755 0.28266 0.25756 1.00000
  S4 S 0.37245 0.71734 0.74244 1.00000
  O1 O 0.39969 0.18036 0.26020 1.00000
  O2 O 0.60031 0.81964 0.73980 1.00000
  O3 O 0.28136 0.52839 0.56282 1.00000
  O4 O 0.71864 0.47161 0.43718 1.00000
  O5 O 0.85518 0.17793 0.26223 1.00000
  O6 O 0.14482 0.82207 0.73777 1.00000
  O7 O 0.53654 0.28991 0.07067 1.00000
  O8 O 0.46346 0.71009 0.92933 1.00000
  O9 O 0.88865 0.66797 0.24789 1.00000
  O10 O 0.11135 0.33203 0.75211 1.00000
  O11 O 0.35967 0.66803 0.24806 1.00000
  O12 O 0.64033 0.33197 0.75194 1.00000
  O13 O 0.21171 0.95517 0.42266 1.00000
  O14 O 0.78829 0.04483 0.57734 1.00000

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