Navigation

HEAS Data Platform · Materials Science Database

Ba2In(AgO3)2

Alexandria ALEX

Alex-ID: agm004571192 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2In(AgO3)2
Alex-ID
agm004571192
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.54
ų
Cell a
6.2725
Å
Cell b
6.2725
Å
Cell c
6.8358
Å
α angle
62.69
°
β angle
62.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In(AgO3)2
Ba
2.00 · 18.2%
In
1.00 · 9.1%
Ag
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
-1.5426
eV/atom
Corrected total energy
-59.0354
eV
Raw total energy
-54.8216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1318
Total magnetisation
1.8849
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ba(AgO2)2 InAgO2 Ba2AgO3 In2O3

Computed at

2022-06-24 09:26:14.135694

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: agm004571192).

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 agm004571192
data_agm004571192
_cell_length_a     6.27245
_cell_length_b     6.27245
_cell_length_c     6.83580
_cell_angle_alpha  62.69068
_cell_angle_beta   62.69068
_cell_angle_gamma  60.00000
_cell_volume       197.54383
_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 0.78613 0.78613 0.64160 1.00000
  Ba2 Ba 0.21387 0.21387 0.35840 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.41487 0.41487 0.75538 1.00000
  Ag2 Ag 0.58513 0.58513 0.24462 1.00000
  O1 O 0.76802 0.76802 0.26153 1.00000
  O2 O 0.20243 0.76802 0.26153 1.00000
  O3 O 0.76802 0.20243 0.26153 1.00000
  O4 O 0.23198 0.79757 0.73847 1.00000
  O5 O 0.79757 0.23198 0.73847 1.00000
  O6 O 0.23198 0.23198 0.73847 1.00000
Get direct link