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BaSr5

Alexandria ALEX

Alex-ID: agm053878043 · Space group: P4/mmm (#123)

Basic Information

Formula
BaSr5
Alex-ID
agm053878043
Elements
2
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
672.62
ų
Cell a
6.0762
Å
Cell b
6.0762
Å
Cell c
18.2184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr5
Ba
2.00 · 16.7%
Sr
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-20.6346
eV
Raw total energy
-20.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
13.4826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1705_spg12

Decomposition

Ba15Sr Sr

Computed at

2024-12-09 17:41:51

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: agm053878043).

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 agm053878043
data_agm053878043
_cell_length_a     6.07617
_cell_length_b     6.07617
_cell_length_c     18.21837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       672.61942
_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 0.50000 0.50000 0.33084 1.00000
  Ba2 Ba 0.50000 0.50000 0.66916 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.33102 1.00000
  Sr3 Sr 0.00000 0.00000 0.66898 1.00000
  Sr4 Sr 0.00000 0.50000 0.16254 1.00000
  Sr5 Sr 0.00000 0.50000 0.50000 1.00000
  Sr6 Sr 0.00000 0.50000 0.83746 1.00000
  Sr7 Sr 0.50000 0.00000 0.16254 1.00000
  Sr8 Sr 0.50000 0.00000 0.50000 1.00000
  Sr9 Sr 0.50000 0.00000 0.83746 1.00000
  Sr10 Sr 0.50000 0.50000 0.00000 1.00000
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