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InSO4

Alexandria ALEX

Alex-ID: agm002301465 · Space group: Cmcm (#63)

Basic Information

Formula
InSO4
Alex-ID
agm002301465
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.47
ų
Cell a
4.8472
Å
Cell b
4.8472
Å
Cell c
7.2630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSO4
S
2.00 · 16.7%
O
8.00 · 66.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-1.8112
eV/atom
Corrected total energy
-75.1944
eV
Raw total energy
-68.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0537
eV
DOS at Fermi level
2.5279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_220_spg63

Decomposition

In2(SO4)3 In2S3 In2O3

Computed at

2019-01-04 17:50:59

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: agm002301465).

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 agm002301465
data_agm002301465
_cell_length_a     4.84718
_cell_length_b     4.84715
_cell_length_c     7.26295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.56944
_cell_volume       170.47175
_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
  S1 S 0.82053 0.82053 0.75000 1.00000
  S2 S 0.17947 0.17947 0.25000 1.00000
  O1 O 0.12574 0.78215 0.75000 1.00000
  O2 O 0.87426 0.21785 0.25000 1.00000
  O3 O 0.78215 0.12575 0.75000 1.00000
  O4 O 0.21785 0.87425 0.25000 1.00000
  O5 O 0.31584 0.31584 0.08612 1.00000
  O6 O 0.68416 0.68416 0.58612 1.00000
  O7 O 0.31584 0.31584 0.41388 1.00000
  O8 O 0.68416 0.68416 0.91388 1.00000
  In1 In 0.33895 0.33895 0.75000 1.00000
  In2 In 0.66105 0.66105 0.25000 1.00000
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