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Ba4Sr3

Alexandria ALEX

Alex-ID: agm009209447 · Space group: C2/m (#12)

Basic Information

Formula
Ba4Sr3
Alex-ID
agm009209447
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.91
ų
Cell a
9.8060
Å
Cell b
9.8060
Å
Cell c
10.7874
Å
α angle
68.71
°
β angle
111.29
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr3
Ba
4.00 · 57.1%
Sr
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-12.6565
eV
Raw total energy
-12.6565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
9.4286
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4_26_spg2

Decomposition

Ba15Sr Sr

Computed at

2025-04-19 07:38:01

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: agm009209447).

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 agm009209447
data_agm009209447
_cell_length_a     9.80604
_cell_length_b     9.80604
_cell_length_c     10.78740
_cell_angle_alpha  68.70897
_cell_angle_beta   111.29103
_cell_angle_gamma  154.13777
_cell_volume       419.90560
_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 0.85689 0.14311 0.57601 1.00000
  Ba2 Ba 0.14311 0.85689 0.42399 1.00000
  Ba3 Ba 0.57463 0.42537 0.71998 1.00000
  Ba4 Ba 0.42537 0.57463 0.28002 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.71227 0.28773 0.13819 1.00000
  Sr3 Sr 0.28773 0.71227 0.86181 1.00000
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