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Ba3AgBr

Alexandria ALEX

Alex-ID: agm002425409 · Space group: Pm-3m (#221)

Basic Information

Formula
Ba3AgBr
Alex-ID
agm002425409
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
245.25
ų
Cell a
6.2594
Å
Cell b
6.2594
Å
Cell c
6.2594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3AgBr
Br
1.00 · 20.0%
Ba
3.00 · 60.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4211
eV/atom
Formation energy
-0.3537
eV/atom
Corrected total energy
-12.0611
eV
Raw total energy
-12.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4191
Total magnetisation
1.9284
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ba3Ag2 Ba BaBr2

Computed at

2015-12-11 13:27:50

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: agm002425409).

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 agm002425409
data_agm002425409
_cell_length_a     6.25943
_cell_length_b     6.25943
_cell_length_c     6.25943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.24727
_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
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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