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InSO5

Alexandria ALEX

Alex-ID: agm005258244 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
InSO5
Alex-ID
agm005258244
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
404.75
ų
Cell a
6.7094
Å
Cell b
7.6430
Å
Cell c
7.8930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSO5
In
4.00 · 14.3%
S
4.00 · 14.3%
O
20.00 · 71.4%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
-1.7205
eV/atom
Corrected total energy
-174.9271
eV
Raw total energy
-158.2274
eV

Electronic Structure

Indirect band gap
0.2685
eV
Direct band gap
0.2782
eV
DOS at Fermi level
5.7566
Total magnetisation
4.3599
μB

Additional Information

Prototype ID

ABC5_775_spg62

Decomposition

In2(SO4)3 In2O3 SO12

Computed at

2023-05-12 02:48:16.190362

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: agm005258244).

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 agm005258244
data_agm005258244
_cell_length_a     6.70941
_cell_length_b     7.64303
_cell_length_c     7.89299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.75435
_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 0.25000 0.74003 0.36622 1.00000
  In2 In 0.75000 0.25997 0.63378 1.00000
  In3 In 0.75000 0.24003 0.13378 1.00000
  In4 In 0.25000 0.75997 0.86622 1.00000
  S1 S 0.25000 0.12999 0.12413 1.00000
  S2 S 0.75000 0.87001 0.87587 1.00000
  S3 S 0.75000 0.62999 0.37587 1.00000
  S4 S 0.25000 0.37001 0.62413 1.00000
  O1 O 0.07388 0.24861 0.12978 1.00000
  O2 O 0.92612 0.75139 0.87022 1.00000
  O3 O 0.92612 0.74861 0.37022 1.00000
  O4 O 0.57388 0.75139 0.87022 1.00000
  O5 O 0.07388 0.25139 0.62978 1.00000
  O6 O 0.42612 0.24861 0.12978 1.00000
  O7 O 0.42612 0.25139 0.62978 1.00000
  O8 O 0.57388 0.74861 0.37022 1.00000
  O9 O 0.25000 0.64481 0.11259 1.00000
  O10 O 0.75000 0.35519 0.88741 1.00000
  O11 O 0.75000 0.14481 0.38741 1.00000
  O12 O 0.25000 0.85519 0.61259 1.00000
  O13 O 0.25000 0.01350 0.27377 1.00000
  O14 O 0.75000 0.98650 0.72623 1.00000
  O15 O 0.75000 0.51350 0.22623 1.00000
  O16 O 0.25000 0.48650 0.77377 1.00000
  O17 O 0.25000 0.46887 0.46196 1.00000
  O18 O 0.75000 0.53113 0.53804 1.00000
  O19 O 0.75000 0.96887 0.03804 1.00000
  O20 O 0.25000 0.03113 0.96196 1.00000
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