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BaIn2O6

Alexandria ALEX

Alex-ID: agm097904178 · Space group: P1 (#1)

Basic Information

Formula
BaIn2O6
Alex-ID
agm097904178
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.46
ų
Cell a
4.0081
Å
Cell b
4.0666
Å
Cell c
9.1872
Å
α angle
92.27
°
β angle
80.24
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn2O6
Ba
1.00 · 11.1%
In
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2015
eV/atom
Formation energy
-1.7366
eV/atom
Corrected total energy
-52.8406
eV
Raw total energy
-48.6269
eV

Electronic Structure

Indirect band gap
0.3359
eV
Direct band gap
0.4692
eV
DOS at Fermi level
0.3482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_891_spg12

Decomposition

BaO3 In2O3

Computed at

2025-04-07 04:14:09

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: agm097904178).

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 agm097904178
data_agm097904178
_cell_length_a     4.00805
_cell_length_b     4.06658
_cell_length_c     9.18724
_cell_angle_alpha  92.27067
_cell_angle_beta   80.24465
_cell_angle_gamma  90.35010
_cell_volume       147.46245
_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
  Ba1 Ba 0.55923 0.50568 0.75145 1.00000
  In1 In 0.79367 0.13137 0.14737 1.00000
  In2 In 0.21323 0.65527 0.35324 1.00000
  O1 O 0.01882 0.17992 0.92042 1.00000
  O2 O 0.12704 0.41504 0.56003 1.00000
  O3 O 0.65646 0.03190 0.92914 1.00000
  O4 O 0.25372 0.13914 0.24885 1.00000
  O5 O 0.12510 0.80034 0.58824 1.00000
  O6 O 0.75273 0.64135 0.25126 1.00000
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