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Ba2Sr7

Alexandria ALEX

Alex-ID: agm010052628 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sr7
Alex-ID
agm010052628
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
509.20
ų
Cell a
7.4596
Å
Cell b
7.4596
Å
Cell c
12.9363
Å
α angle
73.27
°
β angle
73.27
°
γ angle
48.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr7
Ba
2.00 · 22.2%
Sr
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-15.5856
eV
Raw total energy
-15.5856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
9.8931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_160_spg2

Decomposition

Ba15Sr Sr

Computed at

2024-04-24 04:31:23.928357

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: agm010052628).

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 agm010052628
data_agm010052628
_cell_length_a     7.45956
_cell_length_b     7.45956
_cell_length_c     12.93635
_cell_angle_alpha  73.26667
_cell_angle_beta   73.26667
_cell_angle_gamma  48.19529
_cell_volume       509.19769
_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 0.00202 0.00202 0.83053 1.00000
  Ba2 Ba 0.99798 0.99798 0.16947 1.00000
  Sr1 Sr 0.33028 0.33028 0.39208 1.00000
  Sr2 Sr 0.66972 0.66972 0.60792 1.00000
  Sr3 Sr 0.66895 0.66895 0.94355 1.00000
  Sr4 Sr 0.33105 0.33105 0.05645 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  Sr6 Sr 0.33493 0.33493 0.71922 1.00000
  Sr7 Sr 0.66507 0.66507 0.28078 1.00000
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