Navigation

HEAS Data Platform · Materials Science Database

Ba3SrRe

Alexandria ALEX

Alex-ID: agm002607367 · Space group: Pm-3m (#221)

Basic Information

Formula
Ba3SrRe
Alex-ID
agm002607367
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
249.75
ų
Cell a
6.2975
Å
Cell b
6.2975
Å
Cell c
6.2975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrRe
Re
1.00 · 20.0%
Ba
3.00 · 60.0%
Sr
1.00 · 20.0%

Energy & Stability

Energy above hull
2.0855
eV/atom
Formation energy
2.0854
eV/atom
Corrected total energy
-9.4787
eV
Raw total energy
-9.4787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3728
Total magnetisation
0.4352
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ba15Sr Sr Re

Computed at

2015-12-12 00:47:07

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: agm002607367).

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 agm002607367
data_agm002607367
_cell_length_a     6.29753
_cell_length_b     6.29753
_cell_length_c     6.29753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.75265
_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
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Get direct link