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Ba4Sr

Alexandria ALEX

Alex-ID: agm010177576 · Space group: Immm (#71)

Basic Information

Formula
Ba4Sr
Alex-ID
agm010177576
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
309.22
ų
Cell a
11.0499
Å
Cell b
11.0499
Å
Cell c
11.0499
Å
α angle
157.91
°
β angle
142.35
°
γ angle
44.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr
Ba
4.00 · 80.0%
Sr
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-9.1304
eV
Raw total energy
-9.1304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
8.9227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1712_spg12

Decomposition

Ba15Sr Sr

Computed at

2024-06-27 19:02:21.642217

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: agm010177576).

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 agm010177576
data_agm010177576
_cell_length_a     11.04994
_cell_length_b     11.04994
_cell_length_c     11.04994
_cell_angle_alpha  157.91299
_cell_angle_beta   142.34793
_cell_angle_gamma  44.08169
_cell_volume       309.21862
_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 0.20589 0.20589 0.00000 1.00000
  Ba2 Ba 0.79411 0.79411 0.00000 1.00000
  Ba3 Ba 0.40106 0.90106 0.50000 1.00000
  Ba4 Ba 0.59894 0.09894 0.50000 1.00000
  Sr1 Sr 0.00000 0.50000 0.50000 1.00000
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