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Ba2SrBr2

Alexandria ALEX

Alex-ID: agm002963545 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2SrBr2
Alex-ID
agm002963545
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
401.89
ų
Cell a
9.7517
Å
Cell b
9.7517
Å
Cell c
4.2262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrBr2
Sr
2.00 · 20.0%
Ba
4.00 · 40.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2610
eV/atom
Formation energy
-1.0691
eV/atom
Corrected total energy
-28.4527
eV
Raw total energy
-28.4527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2500
Total magnetisation
1.8239
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ba15Sr Sr BaBr2

Computed at

2017-08-15 14:25:38

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: agm002963545).

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 agm002963545
data_agm002963545
_cell_length_a     9.75168
_cell_length_b     9.75168
_cell_length_c     4.22622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       401.89313
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.16921 0.66921 0.50000 1.00000
  Ba2 Ba 0.66921 0.83079 0.50000 1.00000
  Ba3 Ba 0.83079 0.33079 0.50000 1.00000
  Ba4 Ba 0.33079 0.16921 0.50000 1.00000
  Br1 Br 0.36875 0.86875 0.00000 1.00000
  Br2 Br 0.86875 0.63125 0.00000 1.00000
  Br3 Br 0.63125 0.13125 0.00000 1.00000
  Br4 Br 0.13125 0.36875 0.00000 1.00000
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