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Ba2AgO3

Alexandria ALEX

Alex-ID: agm022014441 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ba2AgO3
Alex-ID
agm022014441
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
457.48
ų
Cell a
7.3420
Å
Cell b
7.3420
Å
Cell c
11.6059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AgO3
Ba
8.00 · 33.3%
Ag
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.1512
eV/atom
Corrected total energy
-137.9144
eV
Raw total energy
-129.4869
eV

Electronic Structure

Indirect band gap
1.0621
eV
Direct band gap
1.1650
eV
DOS at Fermi level
-0.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6270_spg63

Decomposition

Ba2AgO3

Computed at

2024-09-22 18:33:59.577243

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: agm022014441).

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 agm022014441
data_agm022014441
_cell_length_a     7.34203
_cell_length_b     7.34203
_cell_length_c     11.60594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.00923
_cell_volume       457.48308
_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 0.21118 0.91884 0.25000 1.00000
  Ba2 Ba 0.64639 0.35361 0.00000 1.00000
  Ba3 Ba 0.78882 0.08116 0.75000 1.00000
  Ba4 Ba 0.91884 0.21118 0.25000 1.00000
  Ba5 Ba 0.08116 0.78882 0.75000 1.00000
  Ba6 Ba 0.35361 0.64639 0.50000 1.00000
  Ba7 Ba 0.35361 0.64639 0.00000 1.00000
  Ba8 Ba 0.64639 0.35361 0.50000 1.00000
  Ag1 Ag 0.41452 0.41452 0.75000 1.00000
  Ag2 Ag 0.58548 0.58548 0.25000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.00000 0.00000 0.00000 1.00000
  O1 O 0.24653 0.56506 0.75000 1.00000
  O2 O 0.15565 0.84435 0.00000 1.00000
  O3 O 0.56506 0.24653 0.75000 1.00000
  O4 O 0.72899 0.72899 0.88969 1.00000
  O5 O 0.15565 0.84435 0.50000 1.00000
  O6 O 0.84435 0.15565 0.50000 1.00000
  O7 O 0.43494 0.75347 0.25000 1.00000
  O8 O 0.75347 0.43494 0.25000 1.00000
  O9 O 0.72899 0.72899 0.61031 1.00000
  O10 O 0.84435 0.15565 0.00000 1.00000
  O11 O 0.27101 0.27101 0.11031 1.00000
  O12 O 0.27101 0.27101 0.38969 1.00000
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