Navigation

HEAS Data Platform · Materials Science Database

In2Si2O7

Alexandria ALEX

Alex-ID: agm005288616 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
In2Si2O7
Alex-ID
agm005288616
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
217.22
ų
Cell a
6.7475
Å
Cell b
6.7475
Å
Cell c
6.7475
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Si2O7
In
4.00 · 18.2%
Si
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-2.5576
eV/atom
Corrected total energy
-158.4519
eV
Raw total energy
-148.6198
eV

Electronic Structure

Indirect band gap
1.8198
eV
Direct band gap
2.2929
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

In2O3 SiO2

Computed at

2023-05-09 05:27:48.583967

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: agm005288616).

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 agm005288616
data_agm005288616
_cell_length_a     6.74747
_cell_length_b     6.74747
_cell_length_c     6.74747
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       217.22383
_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 0.62500 0.62500 0.62500 1.00000
  In2 In 0.62500 0.12500 0.62500 1.00000
  In3 In 0.12500 0.62500 0.62500 1.00000
  In4 In 0.62500 0.62500 0.12500 1.00000
  Si1 Si 0.12500 0.12500 0.12500 1.00000
  Si2 Si 0.12500 0.62500 0.12500 1.00000
  Si3 Si 0.62500 0.12500 0.12500 1.00000
  Si4 Si 0.12500 0.12500 0.62500 1.00000
  O1 O 0.80393 0.19607 0.19607 1.00000
  O2 O 0.05393 0.44607 0.44607 1.00000
  O3 O 0.80393 0.80393 0.19607 1.00000
  O4 O 0.19607 0.80393 0.19607 1.00000
  O5 O 0.80393 0.19607 0.80393 1.00000
  O6 O 0.19607 0.19607 0.80393 1.00000
  O7 O 0.44607 0.44607 0.05393 1.00000
  O8 O 0.05393 0.05393 0.44607 1.00000
  O9 O 0.50000 0.50000 0.50000 1.00000
  O10 O 0.75000 0.75000 0.75000 1.00000
  O11 O 0.19607 0.80393 0.80393 1.00000
  O12 O 0.44607 0.05393 0.44607 1.00000
  O13 O 0.05393 0.44607 0.05393 1.00000
  O14 O 0.44607 0.05393 0.05393 1.00000
Get direct link