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Ba4SrBr10

Alexandria ALEX

Alex-ID: agm012890155 · Space group: Immm (#71)

Basic Information

Formula
Ba4SrBr10
Alex-ID
agm012890155
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
577.43
ų
Cell a
14.4369
Å
Cell b
14.4369
Å
Cell c
14.4369
Å
α angle
158.14
°
β angle
148.92
°
γ angle
38.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4SrBr10
Ba
4.00 · 26.7%
Sr
1.00 · 6.7%
Br
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.1928
eV/atom
Corrected total energy
-59.0012
eV
Raw total energy
-59.0012
eV

Electronic Structure

Indirect band gap
4.3854
eV
Direct band gap
4.4344
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_2_spg69

Decomposition

SrBr2 BaBr2

Computed at

2024-12-30 22:49:00

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: agm012890155).

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 agm012890155
data_agm012890155
_cell_length_a     14.43690
_cell_length_b     14.43690
_cell_length_c     14.43690
_cell_angle_alpha  158.14118
_cell_angle_beta   148.92488
_cell_angle_gamma  38.31673
_cell_volume       577.42766
_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 0.40205 0.90205 0.50000 1.00000
  Ba2 Ba 0.80124 0.30124 0.50000 1.00000
  Ba3 Ba 0.19876 0.69876 0.50000 1.00000
  Ba4 Ba 0.59795 0.09795 0.50000 1.00000
  Sr1 Sr 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.34206 0.59634 0.74572 1.00000
  Br2 Br 0.54937 0.80070 0.74867 1.00000
  Br3 Br 0.94798 0.19930 0.74867 1.00000
  Br4 Br 0.76226 0.00000 0.76226 1.00000
  Br5 Br 0.14938 0.40366 0.74572 1.00000
  Br6 Br 0.85062 0.59634 0.25428 1.00000
  Br7 Br 0.05202 0.80070 0.25133 1.00000
  Br8 Br 0.45063 0.19930 0.25133 1.00000
  Br9 Br 0.23774 0.00000 0.23774 1.00000
  Br10 Br 0.65794 0.40366 0.25428 1.00000
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