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Ba5Sr7

Alexandria ALEX

Alex-ID: agm063397593 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Sr7
Alex-ID
agm063397593
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
699.21
ų
Cell a
9.7254
Å
Cell b
9.7254
Å
Cell c
7.5408
Å
α angle
82.84
°
β angle
97.16
°
γ angle
96.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr7
Ba
5.00 · 41.7%
Sr
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-21.2498
eV
Raw total energy
-21.2498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
15.6729
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A5B7_680_spg12

Decomposition

Ba15Sr Sr

Computed at

2025-02-28 20:10:14

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: agm063397593).

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 agm063397593
data_agm063397593
_cell_length_a     9.72543
_cell_length_b     9.72543
_cell_length_c     7.54081
_cell_angle_alpha  82.84329
_cell_angle_beta   97.15671
_cell_angle_gamma  96.07123
_cell_volume       699.21302
_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 0.83444 0.83444 0.50000 1.00000
  Ba2 Ba 0.66761 0.66761 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.33239 0.33239 0.00000 1.00000
  Ba5 Ba 0.16556 0.16556 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.41442 0.91713 0.24973 1.00000
  Sr3 Sr 0.91713 0.41442 0.75027 1.00000
  Sr4 Sr 0.24885 0.75115 0.75262 1.00000
  Sr5 Sr 0.75115 0.24885 0.24738 1.00000
  Sr6 Sr 0.08287 0.58558 0.24973 1.00000
  Sr7 Sr 0.58558 0.08287 0.75027 1.00000
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