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Ba4In2O

Alexandria ALEX

Alex-ID: agm006033697 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba4In2O
Alex-ID
agm006033697
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
297.64
ų
Cell a
3.8466
Å
Cell b
5.5364
Å
Cell c
14.2475
Å
α angle
101.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4In2O
Ba
4.00 · 57.1%
In
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.8748
eV/atom
Corrected total energy
-24.3123
eV
Raw total energy
-23.6100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
4.1165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2672_spg65

Decomposition

Ba11In6O3 Ba3InO Ba2In

Computed at

2023-10-14 10:04:44

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: agm006033697).

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 agm006033697
data_agm006033697
_cell_length_a     3.84662
_cell_length_b     5.53636
_cell_length_c     14.24746
_cell_angle_alpha  101.20339
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.63558
_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 0.50000 0.56310 0.12620 1.00000
  Ba2 Ba 0.00000 0.70381 0.40762 1.00000
  Ba3 Ba 0.50000 0.43690 0.87380 1.00000
  Ba4 Ba 0.00000 0.29619 0.59238 1.00000
  In1 In 0.50000 0.15909 0.31819 1.00000
  In2 In 0.50000 0.84091 0.68181 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
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