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Ba3Sr4

Alexandria ALEX

Alex-ID: agm003258697 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba3Sr4
Alex-ID
agm003258697
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
403.11
ų
Cell a
17.2564
Å
Cell b
17.2564
Å
Cell c
17.2564
Å
α angle
163.73
°
β angle
163.73
°
γ angle
23.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr4
Sr
4.00 · 57.1%
Ba
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
0.0104
eV/atom
Corrected total energy
-12.4531
eV
Raw total energy
-12.4531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
9.2044
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Ba15Sr Sr

Computed at

2021-12-07 18:42:11

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: agm003258697).

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 agm003258697
data_agm003258697
_cell_length_a     17.25638
_cell_length_b     17.25638
_cell_length_c     17.25638
_cell_angle_alpha  163.73306
_cell_angle_beta   163.73306
_cell_angle_gamma  23.08354
_cell_volume       403.11097
_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
  Sr1 Sr 0.86026 0.86026 1.00000 1.00000
  Sr2 Sr 0.13974 0.13974 0.00000 1.00000
  Sr3 Sr 0.57206 0.57206 1.00000 1.00000
  Sr4 Sr 0.42794 0.42794 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.71206 0.71206 0.00000 1.00000
  Ba3 Ba 0.28794 0.28794 1.00000 1.00000
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