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HEAS Data Platform · Materials Science Database

Ba2Sr7

Alexandria ALEX

Alex-ID: agm009257974 · Space group: P-1 (#2)

Basic Information

Formula
Ba2Sr7
Alex-ID
agm009257974
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
508.13
ų
Cell a
7.4631
Å
Cell b
7.4665
Å
Cell c
9.6044
Å
α angle
82.68
°
β angle
75.18
°
γ angle
80.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr7
Ba
2.00 · 22.2%
Sr
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-15.5862
eV
Raw total energy
-15.5862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
9.9141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_9_spg65

Decomposition

Ba15Sr Sr

Computed at

2025-01-03 13:09:54

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: agm009257974).

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 agm009257974
data_agm009257974
_cell_length_a     7.46306
_cell_length_b     7.46648
_cell_length_c     9.60441
_cell_angle_alpha  82.67826
_cell_angle_beta   75.18280
_cell_angle_gamma  80.40811
_cell_volume       508.13085
_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 0.22222 0.44355 0.11439 1.00000
  Ba2 Ba 0.77778 0.55645 0.88561 1.00000
  Sr1 Sr 0.11112 0.21823 0.55718 1.00000
  Sr2 Sr 0.88888 0.78177 0.44282 1.00000
  Sr3 Sr 0.55280 0.10944 0.77544 1.00000
  Sr4 Sr 0.44720 0.89056 0.22456 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  Sr6 Sr 0.66671 0.33250 0.33860 1.00000
  Sr7 Sr 0.33329 0.66750 0.66140 1.00000
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