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Ba5Sr2

Alexandria ALEX

Alex-ID: agm007849060 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba5Sr2
Alex-ID
agm007849060
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
423.34
ų
Cell a
4.9788
Å
Cell b
4.9788
Å
Cell c
17.4394
Å
α angle
81.77
°
β angle
98.23
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr2
Ba
5.00 · 71.4%
Sr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
0.0038
eV/atom
Corrected total energy
-12.9659
eV
Raw total energy
-12.9659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
9.0107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

Ba15Sr Sr

Computed at

2025-05-29 13:43:25

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: agm007849060).

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 agm007849060
data_agm007849060
_cell_length_a     4.97878
_cell_length_b     4.97878
_cell_length_c     17.43945
_cell_angle_alpha  81.76745
_cell_angle_beta   98.23255
_cell_angle_gamma  89.99461
_cell_volume       423.33627
_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 0.14732 0.85268 0.29439 1.00000
  Ba2 Ba 0.57390 0.42610 0.14763 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.42610 0.57390 0.85237 1.00000
  Ba5 Ba 0.85268 0.14732 0.70561 1.00000
  Sr1 Sr 0.28308 0.71692 0.56609 1.00000
  Sr2 Sr 0.71692 0.28308 0.43391 1.00000
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