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BaAg7Br12

Alexandria ALEX

Alex-ID: agm003701232 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
BaAg7Br12
Alex-ID
agm003701232
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
570.90
ų
Cell a
9.0516
Å
Cell b
9.0516
Å
Cell c
9.0516
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAg7Br12
Ba
1.00 · 5.0%
Ag
7.00 · 35.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.5419
eV/atom
Corrected total energy
-52.7942
eV
Raw total energy
-52.7942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1782
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB7C12_1_spg204

Decomposition

AgBr Br BaBr2

Computed at

2022-04-13 15:58:48.707273

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: agm003701232).

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 agm003701232
data_agm003701232
_cell_length_a     9.05164
_cell_length_b     9.05164
_cell_length_c     9.05164
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       570.89941
_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 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  Ag4 Ag 0.00000 0.00000 0.50000 1.00000
  Ag5 Ag 0.50000 0.00000 0.00000 1.00000
  Ag6 Ag 0.50000 0.50000 0.50000 1.00000
  Ag7 Ag 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.30450 0.17402 0.47852 1.00000
  Br2 Br 0.30450 0.82598 0.13048 1.00000
  Br3 Br 0.69550 0.82598 0.52148 1.00000
  Br4 Br 0.69550 0.17402 0.86952 1.00000
  Br5 Br 0.47852 0.30450 0.17402 1.00000
  Br6 Br 0.86952 0.69550 0.17402 1.00000
  Br7 Br 0.52148 0.69550 0.82598 1.00000
  Br8 Br 0.13048 0.30450 0.82598 1.00000
  Br9 Br 0.82598 0.13048 0.30450 1.00000
  Br10 Br 0.17402 0.86952 0.69550 1.00000
  Br11 Br 0.17402 0.47852 0.30450 1.00000
  Br12 Br 0.82598 0.52148 0.69550 1.00000
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