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BaAg6BrO4

Alexandria ALEX

Alex-ID: agm004917469 · Space group: P6/mmm (#191)

Basic Information

Formula
BaAg6BrO4
Alex-ID
agm004917469
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
221.65
ų
Cell a
5.7356
Å
Cell b
5.7356
Å
Cell c
7.7800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAg6BrO4
Ba
1.00 · 8.3%
Ag
6.00 · 50.0%
Br
1.00 · 8.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4463
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-44.9723
eV
Raw total energy
-42.1631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_57_spg191

Decomposition

Ba(AgO2)2 AgBr Ag

Computed at

2022-07-01 08:02:07.790779

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: agm004917469).

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 agm004917469
data_agm004917469
_cell_length_a     5.73564
_cell_length_b     5.73564
_cell_length_c     7.78003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.65360
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.32614 1.00000
  Ag2 Ag 0.50000 0.50000 0.67386 1.00000
  Ag3 Ag 0.50000 0.00000 0.32614 1.00000
  Ag4 Ag 0.00000 0.50000 0.32614 1.00000
  Ag5 Ag 0.50000 0.00000 0.67386 1.00000
  Ag6 Ag 0.00000 0.50000 0.67386 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  O1 O 0.66667 0.33333 0.10135 1.00000
  O2 O 0.33333 0.66667 0.10135 1.00000
  O3 O 0.33333 0.66667 0.89865 1.00000
  O4 O 0.66667 0.33333 0.89865 1.00000
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