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BaSr7

Alexandria ALEX

Alex-ID: agm016236554 · Space group: C2/m (#12)

Basic Information

Formula
BaSr7
Alex-ID
agm016236554
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
445.47
ų
Cell a
14.6552
Å
Cell b
14.6552
Å
Cell c
7.4160
Å
α angle
75.40
°
β angle
104.60
°
γ angle
163.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr7
Ba
1.00 · 12.5%
Sr
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
0.0145
eV/atom
Corrected total energy
-13.6336
eV
Raw total energy
-13.6336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
10.0997
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB7_81_spg38

Decomposition

Ba15Sr Sr

Computed at

2024-12-20 15:08:14

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: agm016236554).

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 agm016236554
data_agm016236554
_cell_length_a     14.65522
_cell_length_b     14.65522
_cell_length_c     7.41596
_cell_angle_alpha  75.39811
_cell_angle_beta   104.60189
_cell_angle_gamma  163.18789
_cell_volume       445.47249
_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 0.00000 1.00000
  Sr1 Sr 0.37401 0.62599 0.54029 1.00000
  Sr2 Sr 0.62599 0.37401 0.45971 1.00000
  Sr3 Sr 0.75003 0.24997 0.25023 1.00000
  Sr4 Sr 0.24997 0.75003 0.74977 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  Sr6 Sr 0.12674 0.87326 0.95827 1.00000
  Sr7 Sr 0.87326 0.12674 0.04173 1.00000
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