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BaSr11

Alexandria ALEX

Alex-ID: agm063977548 · Space group: Immm (#71)

Basic Information

Formula
BaSr11
Alex-ID
agm063977548
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
661.86
ų
Cell a
11.2879
Å
Cell b
11.2879
Å
Cell c
11.2879
Å
α angle
148.85
°
β angle
115.32
°
γ angle
73.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr11
Ba
1.00 · 8.3%
Sr
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0076
eV/atom
Corrected total energy
-20.4165
eV
Raw total energy
-20.4165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
13.6358
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB11_68_spg71

Decomposition

Ba15Sr Sr

Computed at

2024-11-13 17:37:11.620342

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: agm063977548).

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 agm063977548
data_agm063977548
_cell_length_a     11.28795
_cell_length_b     11.28795
_cell_length_c     11.28795
_cell_angle_alpha  148.85498
_cell_angle_beta   115.32332
_cell_angle_gamma  73.52561
_cell_volume       661.85932
_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
  Sr1 Sr 0.08455 0.83262 0.25193 1.00000
  Sr2 Sr 0.58070 0.83262 0.74807 1.00000
  Sr3 Sr 0.25427 0.50000 0.75427 1.00000
  Sr4 Sr 0.74573 0.50000 0.24573 1.00000
  Sr5 Sr 0.41930 0.16738 0.25193 1.00000
  Sr6 Sr 0.91545 0.16738 0.74807 1.00000
  Sr7 Sr 0.16807 0.66807 0.50000 1.00000
  Sr8 Sr 0.33257 0.33257 0.00000 1.00000
  Sr9 Sr 0.50000 0.00000 0.50000 1.00000
  Sr10 Sr 0.66743 0.66743 0.00000 1.00000
  Sr11 Sr 0.83193 0.33193 0.50000 1.00000
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