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BaSr11

Alexandria ALEX

Alex-ID: agm050418902 · Space group: P-1 (#2)

Basic Information

Formula
BaSr11
Alex-ID
agm050418902
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
661.77
ų
Cell a
7.3881
Å
Cell b
8.5204
Å
Cell c
11.3363
Å
α angle
79.14
°
β angle
77.70
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr11
Ba
1.00 · 8.3%
Sr
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-20.4173
eV
Raw total energy
-20.4173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
13.1992
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB11_35_spg8

Decomposition

Ba15Sr Sr

Computed at

2024-11-03 02:04:32.474598

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: agm050418902).

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 agm050418902
data_agm050418902
_cell_length_a     7.38813
_cell_length_b     8.52036
_cell_length_c     11.33635
_cell_angle_alpha  79.14449
_cell_angle_beta   77.70202
_cell_angle_gamma  73.33864
_cell_volume       661.76748
_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 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.99874 0.66549 0.33567 1.00000
  Sr2 Sr 0.00126 0.33451 0.66433 1.00000
  Sr3 Sr 0.50465 0.66493 0.83210 1.00000
  Sr4 Sr 0.99785 0.16773 0.33536 1.00000
  Sr5 Sr 0.50097 0.16806 0.83083 1.00000
  Sr6 Sr 0.49903 0.83194 0.16917 1.00000
  Sr7 Sr 0.00215 0.83227 0.66464 1.00000
  Sr8 Sr 0.49535 0.33507 0.16790 1.00000
  Sr9 Sr 0.50000 0.50000 0.50000 1.00000
  Sr10 Sr 0.00000 0.50000 0.00000 1.00000
  Sr11 Sr 0.50000 0.00000 0.50000 1.00000
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