Navigation

HEAS Data Platform · Materials Science Database

BaSr5

Alexandria ALEX

Alex-ID: agm077699607 · Space group: P6/mmm (#191)

Basic Information

Formula
BaSr5
Alex-ID
agm077699607
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
337.61
ų
Cell a
6.8921
Å
Cell b
6.8921
Å
Cell c
8.2070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr5
Ba
1.00 · 16.7%
Sr
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
0.0557
eV/atom
Corrected total energy
-10.0359
eV
Raw total energy
-10.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.8590
Total magnetisation
0.6494
μB

Additional Information

Prototype ID

AB5_1590_spg8

Decomposition

Ba15Sr Sr

Computed at

2025-04-03 20:16:22

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: agm077699607).

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 agm077699607
data_agm077699607
_cell_length_a     6.89205
_cell_length_b     6.89205
_cell_length_c     8.20703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.60918
_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 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.33333 0.66667 0.75215 1.00000
  Sr2 Sr 0.66667 0.33333 0.24785 1.00000
  Sr3 Sr 0.66667 0.33333 0.75215 1.00000
  Sr4 Sr 0.33333 0.66667 0.24785 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
Get direct link