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In2Ni(S2O7)2

Alexandria ALEX

Alex-ID: agm010690108 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In2Ni(S2O7)2
Alex-ID
agm010690108
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.49
ų
Cell a
8.0685
Å
Cell b
8.0685
Å
Cell c
8.2407
Å
α angle
61.11
°
β angle
118.89
°
γ angle
141.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ni(S2O7)2
In
2.00 · 9.5%
Ni
1.00 · 4.8%
S
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-1.8859
eV/atom
Corrected total energy
-136.8508
eV
Raw total energy
-122.2009
eV

Electronic Structure

Indirect band gap
3.3449
eV
Direct band gap
3.5452
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9983
μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

NiSO4 NiS In2(SO4)3

Computed at

2024-12-31 17:16:33

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: agm010690108).

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 agm010690108
data_agm010690108
_cell_length_a     8.06848
_cell_length_b     8.06848
_cell_length_c     8.24072
_cell_angle_alpha  61.10579
_cell_angle_beta   118.89421
_cell_angle_gamma  141.73591
_cell_volume       285.49222
_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 0.75478 0.24522 0.25972 1.00000
  In2 In 0.24522 0.75478 0.74028 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  S1 S 0.89169 0.10831 0.73599 1.00000
  S2 S 0.10831 0.89169 0.26401 1.00000
  S3 S 0.37454 0.62546 0.22141 1.00000
  S4 S 0.62546 0.37454 0.77859 1.00000
  O1 O 0.60157 0.85447 0.32701 1.00000
  O2 O 0.39843 0.14553 0.67299 1.00000
  O3 O 0.71908 0.28092 0.96980 1.00000
  O4 O 0.28092 0.71908 0.03020 1.00000
  O5 O 0.14553 0.39843 0.32701 1.00000
  O6 O 0.85447 0.60157 0.67299 1.00000
  O7 O 0.46875 0.53125 0.21292 1.00000
  O8 O 0.53125 0.46875 0.78708 1.00000
  O9 O 0.11622 0.35719 0.84040 1.00000
  O10 O 0.88378 0.64281 0.15960 1.00000
  O11 O 0.64281 0.88378 0.84040 1.00000
  O12 O 0.35719 0.11622 0.15960 1.00000
  O13 O 0.79052 0.20948 0.54888 1.00000
  O14 O 0.20948 0.79052 0.45112 1.00000
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