Navigation

HEAS Data Platform · Materials Science Database

Sr6In2O

Alexandria ALEX

Alex-ID: agm005776803 · Space group: Fm-3m (#225)

Basic Information

Formula
Sr6In2O
Alex-ID
agm005776803
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
308.83
ų
Cell a
7.5867
Å
Cell b
7.5867
Å
Cell c
7.5874
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6In2O
Sr
6.00 · 66.7%
In
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.8465
eV/atom
Corrected total energy
-28.2531
eV
Raw total energy
-27.5508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.5827
Total magnetisation
1.1985
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Sr3InO Sr28In11 SrO

Computed at

2023-07-12 21:56:48.437263

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: agm005776803).

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 agm005776803
data_agm005776803
_cell_length_a     7.58671
_cell_length_b     7.58671
_cell_length_c     7.58738
_cell_angle_alpha  60.00171
_cell_angle_beta   60.00172
_cell_angle_gamma  60.00644
_cell_volume       308.82792
_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
  Sr1 Sr 0.25882 0.25882 0.74058 1.00000
  Sr2 Sr 0.25918 0.74137 0.25863 1.00000
  Sr3 Sr 0.74082 0.25863 0.74137 1.00000
  Sr4 Sr 0.74137 0.25918 0.25863 1.00000
  Sr5 Sr 0.25863 0.74082 0.74137 1.00000
  Sr6 Sr 0.74118 0.74118 0.25942 1.00000
  In1 In 0.25000 0.25000 0.24980 1.00000
  In2 In 0.75000 0.75000 0.75020 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
Get direct link