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In2H12(SO5)3

Alexandria ALEX

Alex-ID: agm006374285 · Space group: P31c (#159)

Alexandria Database API

Basic Information

Formula
In2H12(SO5)3
Alex-ID
agm006374285
Elements
4
Sites
64
Space group
P31c (#159)
Crystal system
trigonal
Volume
933.06
ų
Cell a
9.8916
Å
Cell b
9.8916
Å
Cell c
11.0116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H12(SO5)3
In
4.00 · 6.3%
H
24.00 · 37.5%
S
6.00 · 9.4%
O
30.00 · 46.9%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.5695
eV/atom
Corrected total energy
-362.7931
eV
Raw total energy
-337.7436
eV

Electronic Structure

Indirect band gap
3.5291
eV
Direct band gap
3.5396
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C12D15_0_spg159

Decomposition

In2H16S3O20 In2S3

Computed at

2025-01-01 16:13:41

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: agm006374285).

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 agm006374285
data_agm006374285
_cell_length_a     9.89158
_cell_length_b     9.89158
_cell_length_c     11.01157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       933.06269
_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 0.33333 0.66667 0.38080 1.00000
  In2 In 0.66667 0.33333 0.88080 1.00000
  In3 In 0.33333 0.66667 0.95820 1.00000
  In4 In 0.66667 0.33333 0.45820 1.00000
  H1 H 0.39859 0.85738 0.57787 1.00000
  H2 H 0.45878 0.60141 0.57787 1.00000
  H3 H 0.14262 0.54122 0.57787 1.00000
  H4 H 0.54122 0.14262 0.07787 1.00000
  H5 H 0.85738 0.39859 0.07787 1.00000
  H6 H 0.60141 0.45878 0.07787 1.00000
  H7 H 0.45700 0.40684 0.99494 1.00000
  H8 H 0.94984 0.54300 0.99494 1.00000
  H9 H 0.59316 0.05016 0.99494 1.00000
  H10 H 0.05016 0.59316 0.49494 1.00000
  H11 H 0.40684 0.45700 0.49494 1.00000
  H12 H 0.54300 0.94984 0.49494 1.00000
  H13 H 0.43171 0.22619 0.27810 1.00000
  H14 H 0.79448 0.56829 0.27810 1.00000
  H15 H 0.77381 0.20552 0.27810 1.00000
  H16 H 0.20552 0.77381 0.77810 1.00000
  H17 H 0.22619 0.43171 0.77810 1.00000
  H18 H 0.56829 0.79448 0.77810 1.00000
  H19 H 0.59312 0.07204 0.30377 1.00000
  H20 H 0.47892 0.40688 0.30377 1.00000
  H21 H 0.92796 0.52108 0.30377 1.00000
  H22 H 0.52108 0.92796 0.80377 1.00000
  H23 H 0.07204 0.59312 0.80377 1.00000
  H24 H 0.40688 0.47892 0.80377 1.00000
  S1 S 0.31113 0.90623 0.17675 1.00000
  S2 S 0.59510 0.68887 0.17675 1.00000
  S3 S 0.09377 0.40490 0.17675 1.00000
  S4 S 0.40490 0.09377 0.67675 1.00000
  S5 S 0.90623 0.31113 0.67675 1.00000
  S6 S 0.68887 0.59510 0.67675 1.00000
  O1 O 0.40983 0.87912 0.27799 1.00000
  O2 O 0.46929 0.59017 0.27799 1.00000
  O3 O 0.12088 0.53071 0.27799 1.00000
  O4 O 0.53071 0.12088 0.77799 1.00000
  O5 O 0.87912 0.40983 0.77799 1.00000
  O6 O 0.59017 0.46929 0.77799 1.00000
  O7 O 0.47258 0.84301 0.52258 1.00000
  O8 O 0.37043 0.52742 0.52258 1.00000
  O9 O 0.15699 0.62957 0.52258 1.00000
  O10 O 0.62957 0.15699 0.02258 1.00000
  O11 O 0.84301 0.47258 0.02258 1.00000
  O12 O 0.52742 0.37043 0.02258 1.00000
  O13 O 0.39165 0.08343 0.17285 1.00000
  O14 O 0.69178 0.60835 0.17285 1.00000
  O15 O 0.91657 0.30822 0.17285 1.00000
  O16 O 0.30822 0.91657 0.67285 1.00000
  O17 O 0.08343 0.39165 0.67285 1.00000
  O18 O 0.60835 0.69178 0.67285 1.00000
  O19 O 0.36761 0.86792 0.05567 1.00000
  O20 O 0.50031 0.63239 0.05567 1.00000
  O21 O 0.13208 0.49969 0.05567 1.00000
  O22 O 0.49969 0.13208 0.55567 1.00000
  O23 O 0.86792 0.36761 0.55567 1.00000
  O24 O 0.63239 0.50031 0.55567 1.00000
  O25 O 0.52781 0.83964 0.84047 1.00000
  O26 O 0.31184 0.47219 0.84047 1.00000
  O27 O 0.16036 0.68816 0.84047 1.00000
  O28 O 0.68816 0.16036 0.34047 1.00000
  O29 O 0.83964 0.52781 0.34047 1.00000
  O30 O 0.47219 0.31184 0.34047 1.00000
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