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BaSr7

Alexandria ALEX

Alex-ID: agm015705129 · Space group: Fmmm (#69)

Basic Information

Formula
BaSr7
Alex-ID
agm015705129
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
444.36
ų
Cell a
10.4882
Å
Cell b
9.5893
Å
Cell c
7.4074
Å
α angle
74.98
°
β angle
62.01
°
γ angle
43.01
°

Composition

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

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-13.6933
eV
Raw total energy
-13.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
8.3416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_74_spg2

Decomposition

Ba15Sr Sr

Computed at

2024-12-30 03:19:22

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: agm015705129).

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 agm015705129
data_agm015705129
_cell_length_a     10.48822
_cell_length_b     9.58929
_cell_length_c     7.40736
_cell_angle_alpha  74.97818
_cell_angle_beta   62.01223
_cell_angle_gamma  43.00959
_cell_volume       444.36076
_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 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.62627 0.62627 0.87373 1.00000
  Sr3 Sr 0.87373 0.87373 0.62627 1.00000
  Sr4 Sr 0.24824 0.24824 0.75176 1.00000
  Sr5 Sr 0.12627 0.12627 0.37373 1.00000
  Sr6 Sr 0.37373 0.37373 0.12627 1.00000
  Sr7 Sr 0.75176 0.75176 0.24824 1.00000
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