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Ba6In2O

Alexandria ALEX

Alex-ID: agm005776830 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba6In2O
Alex-ID
agm005776830
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
746.42
ų
Cell a
8.0312
Å
Cell b
8.1275
Å
Cell c
11.4354
Å
α angle
90.00
°
β angle
90.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6In2O
Ba
12.00 · 66.7%
In
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.8122
eV/atom
Corrected total energy
-58.6868
eV
Raw total energy
-57.2823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
16.5253
Total magnetisation
2.1232
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ba3In Ba3InO

Computed at

2023-07-09 05:45:26.873086

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: agm005776830).

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 agm005776830
data_agm005776830
_cell_length_a     8.03118
_cell_length_b     8.12749
_cell_length_c     11.43542
_cell_angle_alpha  89.99999
_cell_angle_beta   90.17851
_cell_angle_gamma  90.00000
_cell_volume       746.42445
_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 0.91930 0.00878 0.26253 1.00000
  Ba2 Ba 0.72751 0.79395 0.54201 1.00000
  Ba3 Ba 0.70222 0.77190 0.96041 1.00000
  Ba4 Ba 0.79778 0.27190 0.53959 1.00000
  Ba5 Ba 0.77249 0.29395 0.95799 1.00000
  Ba6 Ba 0.58070 0.50878 0.23747 1.00000
  Ba7 Ba 0.08070 0.99122 0.73747 1.00000
  Ba8 Ba 0.27249 0.20605 0.45799 1.00000
  Ba9 Ba 0.29778 0.22810 0.03959 1.00000
  Ba10 Ba 0.20222 0.72810 0.46041 1.00000
  Ba11 Ba 0.22751 0.70605 0.04201 1.00000
  Ba12 Ba 0.41930 0.49122 0.76253 1.00000
  In1 In 0.98580 0.54064 0.74919 1.00000
  In2 In 0.51420 0.04064 0.75081 1.00000
  In3 In 0.48580 0.95936 0.24919 1.00000
  In4 In 0.01420 0.45936 0.25081 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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