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Ba5Sr14

Alexandria ALEX

Alex-ID: agm040762296 · Space group: P-1 (#2)

Basic Information

Formula
Ba5Sr14
Alex-ID
agm040762296
Elements
2
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,081.87
ų
Cell a
7.4669
Å
Cell b
11.4439
Å
Cell c
13.6712
Å
α angle
83.04
°
β angle
79.42
°
γ angle
70.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sr14
Ba
5.00 · 26.3%
Sr
14.00 · 73.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
0.0099
eV/atom
Corrected total energy
-33.0792
eV
Raw total energy
-33.0792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
20.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B14_14_spg2

Decomposition

Ba15Sr Sr

Computed at

2024-12-12 05:24:09

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: agm040762296).

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 agm040762296
data_agm040762296
_cell_length_a     7.46693
_cell_length_b     11.44390
_cell_length_c     13.67124
_cell_angle_alpha  83.03942
_cell_angle_beta   79.41895
_cell_angle_gamma  70.75661
_cell_volume       1081.87352
_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 0.41925 0.34057 0.97475 1.00000
  Ba2 Ba 0.15979 0.81570 0.55219 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Ba4 Ba 0.84021 0.18430 0.44781 1.00000
  Ba5 Ba 0.58075 0.65943 0.02525 1.00000
  Sr1 Sr 0.10492 0.71290 0.86796 1.00000
  Sr2 Sr 0.31775 0.13001 0.60886 1.00000
  Sr3 Sr 0.78951 0.07820 0.76603 1.00000
  Sr4 Sr 0.05144 0.60616 0.18482 1.00000
  Sr5 Sr 0.52647 0.55301 0.33968 1.00000
  Sr6 Sr 0.36916 0.23486 0.28916 1.00000
  Sr7 Sr 0.63084 0.76514 0.71084 1.00000
  Sr8 Sr 0.94856 0.39384 0.81518 1.00000
  Sr9 Sr 0.47353 0.44699 0.66032 1.00000
  Sr10 Sr 0.68225 0.86999 0.39114 1.00000
  Sr11 Sr 0.21049 0.92180 0.23397 1.00000
  Sr12 Sr 0.89508 0.28710 0.13204 1.00000
  Sr13 Sr 0.73914 0.97326 0.07943 1.00000
  Sr14 Sr 0.26086 0.02674 0.92057 1.00000
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