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BaSr8

Alexandria ALEX

Alex-ID: agm013899147 · Space group: C2/m (#12)

Basic Information

Formula
BaSr8
Alex-ID
agm013899147
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
498.87
ų
Cell a
9.5716
Å
Cell b
9.5716
Å
Cell c
9.5566
Å
α angle
72.55
°
β angle
72.55
°
γ angle
36.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr8
Ba
1.00 · 11.1%
Sr
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-15.3658
eV
Raw total energy
-15.3658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
10.1935
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB8_22_spg225

Decomposition

Ba15Sr Sr

Computed at

2024-11-13 17:38:52.410495

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: agm013899147).

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 agm013899147
data_agm013899147
_cell_length_a     9.57165
_cell_length_b     9.57165
_cell_length_c     9.55655
_cell_angle_alpha  72.55310
_cell_angle_beta   72.55310
_cell_angle_gamma  36.91156
_cell_volume       498.87357
_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 0.72316 0.72316 0.66507 1.00000
  Sr2 Sr 0.27684 0.27684 0.33493 1.00000
  Sr3 Sr 0.16857 0.16857 0.00059 1.00000
  Sr4 Sr 0.83143 0.83143 0.99941 1.00000
  Sr5 Sr 0.38848 0.38848 0.66386 1.00000
  Sr6 Sr 0.05630 0.05630 0.66354 1.00000
  Sr7 Sr 0.61152 0.61152 0.33614 1.00000
  Sr8 Sr 0.94370 0.94370 0.33646 1.00000
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