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BaSr2

Alexandria ALEX

Alex-ID: agm019562097 · Space group: P-1 (#2)

Basic Information

Formula
BaSr2
Alex-ID
agm019562097
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
518.71
ų
Cell a
7.5223
Å
Cell b
7.5206
Å
Cell c
9.6527
Å
α angle
75.21
°
β angle
82.76
°
γ angle
80.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2
Ba
3.00 · 33.3%
Sr
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
0.0126
eV/atom
Corrected total energy
-15.7923
eV
Raw total energy
-15.7923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
10.4109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8255_spg1

Decomposition

Ba15Sr Sr

Computed at

2025-01-19 08:21:55

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: agm019562097).

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 agm019562097
data_agm019562097
_cell_length_a     7.52230
_cell_length_b     7.52058
_cell_length_c     9.65266
_cell_angle_alpha  75.20719
_cell_angle_beta   82.75567
_cell_angle_gamma  80.49796
_cell_volume       518.70513
_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 0.22258 0.11363 0.55386 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.77742 0.88637 0.44614 1.00000
  Sr1 Sr 0.88683 0.44500 0.22113 1.00000
  Sr2 Sr 0.11317 0.55500 0.77887 1.00000
  Sr3 Sr 0.44228 0.22536 0.10851 1.00000
  Sr4 Sr 0.66264 0.33584 0.66930 1.00000
  Sr5 Sr 0.33736 0.66416 0.33070 1.00000
  Sr6 Sr 0.55772 0.77464 0.89149 1.00000
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