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BaSr2

Alexandria ALEX

Alex-ID: agm082129232 · Space group: P2/m (#10)

Basic Information

Formula
BaSr2
Alex-ID
agm082129232
Elements
2
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
338.63
ų
Cell a
4.1808
Å
Cell b
6.8518
Å
Cell c
11.8213
Å
α angle
89.94
°
β angle
89.64
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2
Ba
2.00 · 33.3%
Sr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-10.5629
eV
Raw total energy
-10.5629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
6.6649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_119_spg8

Decomposition

Ba15Sr Sr

Computed at

2025-04-16 04:52:17

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: agm082129232).

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 agm082129232
data_agm082129232
_cell_length_a     4.18083
_cell_length_b     6.85182
_cell_length_c     11.82134
_cell_angle_alpha  89.94366
_cell_angle_beta   89.63962
_cell_angle_gamma  89.93482
_cell_volume       338.63027
_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 0.09069 0.50000 0.83086 1.00000
  Ba2 Ba 0.41098 0.49996 0.16919 1.00000
  Sr1 Sr 0.42613 0.00012 0.66419 1.00000
  Sr2 Sr 0.07217 0.99994 0.33579 1.00000
  Sr3 Sr 0.75082 1.00000 0.99980 1.00000
  Sr4 Sr 0.74922 0.49999 0.50017 1.00000
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