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Ba2Sr7

Alexandria ALEX

Alex-ID: agm024063066 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sr7
Alex-ID
agm024063066
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
508.44
ų
Cell a
11.4264
Å
Cell b
11.4264
Å
Cell c
11.7487
Å
α angle
65.02
°
β angle
114.98
°
γ angle
158.46
°

Composition

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

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-15.5415
eV
Raw total energy
-15.5415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
10.7929
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B7_131_spg2

Decomposition

Ba15Sr Sr

Computed at

2025-01-03 13:31:38

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: agm024063066).

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 agm024063066
data_agm024063066
_cell_length_a     11.42635
_cell_length_b     11.42635
_cell_length_c     11.74874
_cell_angle_alpha  65.01901
_cell_angle_beta   114.98099
_cell_angle_gamma  158.46240
_cell_volume       508.43569
_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 0.33439 0.66561 0.49834 1.00000
  Ba2 Ba 0.66561 0.33439 0.50166 1.00000
  Sr1 Sr 0.81565 0.18435 0.16291 1.00000
  Sr2 Sr 0.18435 0.81565 0.83709 1.00000
  Sr3 Sr 0.51798 0.48202 0.83339 1.00000
  Sr4 Sr 0.48202 0.51798 0.16661 1.00000
  Sr5 Sr 0.85180 0.14820 0.83707 1.00000
  Sr6 Sr 0.14820 0.85180 0.16293 1.00000
  Sr7 Sr 0.00000 0.00000 0.50000 1.00000
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