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Ba2YAgO5

Alexandria ALEX

Alex-ID: agm005150148 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2YAgO5
Alex-ID
agm005150148
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
309.57
ų
Cell a
3.6384
Å
Cell b
7.2749
Å
Cell c
12.0793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2YAgO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-2.4488
eV/atom
Corrected total energy
-119.9803
eV
Raw total energy
-112.9573
eV

Electronic Structure

Indirect band gap
0.1558
eV
Direct band gap
0.2033
eV
DOS at Fermi level
2.8996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ba2AgO3 BaO3 Ba(AgO2)2 Y2O3

Computed at

2023-01-17 17:12:08.861790

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: agm005150148).

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 agm005150148
data_agm005150148
_cell_length_a     3.63843
_cell_length_b     7.27488
_cell_length_c     12.07935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.48152
_cell_volume       309.57160
_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 0.85031 0.70063 0.80101 1.00000
  Ba2 Ba 0.09239 0.18478 0.68225 1.00000
  Ba3 Ba 0.14969 0.29937 0.30101 1.00000
  Ba4 Ba 0.90761 0.81522 0.18225 1.00000
  Y1 Y 0.79199 0.58397 0.52275 1.00000
  Y2 Y 0.20801 0.41603 0.02275 1.00000
  Ag1 Ag 0.52172 0.04344 0.94783 1.00000
  Ag2 Ag 0.47828 0.95656 0.44783 1.00000
  O1 O 0.37444 0.74888 0.98726 1.00000
  O2 O 0.66824 0.33648 0.89933 1.00000
  O3 O 0.48313 0.96627 0.78090 1.00000
  O4 O 0.27195 0.54390 0.63902 1.00000
  O5 O 0.94147 0.88294 0.56363 1.00000
  O6 O 0.62556 0.25112 0.48726 1.00000
  O7 O 0.33176 0.66352 0.39933 1.00000
  O8 O 0.51687 0.03373 0.28090 1.00000
  O9 O 0.72805 0.45610 0.13902 1.00000
  O10 O 0.05853 0.11706 0.06363 1.00000
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