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Ba2Sr3

Alexandria ALEX

Alex-ID: agm040691674 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Sr3
Alex-ID
agm040691674
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
290.76
ų
Cell a
15.7048
Å
Cell b
15.7048
Å
Cell c
15.7048
Å
α angle
164.10
°
β angle
164.10
°
γ angle
22.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr3
Ba
2.00 · 40.0%
Sr
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-8.8471
eV
Raw total energy
-8.8471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.6627
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3_3821_spg65

Decomposition

Ba15Sr Sr

Computed at

2025-01-07 02:23:58

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: agm040691674).

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 agm040691674
data_agm040691674
_cell_length_a     15.70481
_cell_length_b     15.70481
_cell_length_c     15.70481
_cell_angle_alpha  164.09735
_cell_angle_beta   164.09735
_cell_angle_gamma  22.56314
_cell_volume       290.75560
_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 0.80375 0.80375 0.00000 1.00000
  Ba2 Ba 0.19625 0.19625 0.00000 1.00000
  Sr1 Sr 0.59468 0.59468 0.00000 1.00000
  Sr2 Sr 0.40532 0.40532 0.00000 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
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