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Ba6Ag3O

Alexandria ALEX

Alex-ID: agm003573705 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba6Ag3O
Alex-ID
agm003573705
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
864.93
ų
Cell a
7.9192
Å
Cell b
10.5897
Å
Cell c
10.5897
Å
α angle
103.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ag3O
Ba
12.00 · 60.0%
Ag
6.00 · 30.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.6933
eV/atom
Corrected total energy
-63.9620
eV
Raw total energy
-62.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_355_spg36

Decomposition

Ba3Ag2 Ba BaO

Computed at

2022-03-31 22:32:25.498648

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: agm003573705).

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 agm003573705
data_agm003573705
_cell_length_a     7.91916
_cell_length_b     10.58975
_cell_length_c     10.58975
_cell_angle_alpha  103.10880
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       864.93410
_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 0.19897 0.69237 0.64056 1.00000
  Ba2 Ba 0.69897 0.64056 0.69237 1.00000
  Ba3 Ba 0.17688 0.42094 0.88573 1.00000
  Ba4 Ba 0.67688 0.88573 0.42094 1.00000
  Ba5 Ba 0.11972 0.05603 0.94397 1.00000
  Ba6 Ba 0.71160 0.22210 0.77790 1.00000
  Ba7 Ba 0.21160 0.77790 0.22210 1.00000
  Ba8 Ba 0.61972 0.94397 0.05603 1.00000
  Ba9 Ba 0.17688 0.11427 0.57906 1.00000
  Ba10 Ba 0.67688 0.57906 0.11427 1.00000
  Ba11 Ba 0.19897 0.35944 0.30763 1.00000
  Ba12 Ba 0.69897 0.30763 0.35944 1.00000
  Ag1 Ag 0.47800 0.93734 0.73048 1.00000
  Ag2 Ag 0.97800 0.73048 0.93734 1.00000
  Ag3 Ag 0.41311 0.39507 0.60493 1.00000
  Ag4 Ag 0.91311 0.60493 0.39507 1.00000
  Ag5 Ag 0.97800 0.06266 0.26952 1.00000
  Ag6 Ag 0.47800 0.26952 0.06266 1.00000
  O1 O 0.03322 0.20393 0.79607 1.00000
  O2 O 0.53322 0.79607 0.20393 1.00000
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