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Ba3SrSn2

Alexandria ALEX

Alex-ID: agm005609585 · Space group: Ibam (#72)

Basic Information

Formula
Ba3SrSn2
Alex-ID
agm005609585
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
536.10
ų
Cell a
7.8308
Å
Cell b
7.7321
Å
Cell c
10.4246
Å
α angle
111.77
°
β angle
112.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrSn2
Ba
6.00 · 50.0%
Sr
2.00 · 16.7%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.5646
eV/atom
Corrected total energy
-37.7016
eV
Raw total energy
-37.7016
eV

Electronic Structure

Indirect band gap
0.0523
eV
Direct band gap
0.0523
eV
DOS at Fermi level
0.5359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

BaSrSn Ba2Sn

Computed at

2023-08-25 03:16:39.031565

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: agm005609585).

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 agm005609585
data_agm005609585
_cell_length_a     7.83075
_cell_length_b     7.73207
_cell_length_c     10.42464
_cell_angle_alpha  111.76838
_cell_angle_beta   112.06068
_cell_angle_gamma  90.00000
_cell_volume       536.10332
_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 0.41851 0.68433 0.36866 1.00000
  Ba2 Ba 0.58149 0.31567 0.63134 1.00000
  Ba3 Ba 0.04985 0.81567 0.63134 1.00000
  Ba4 Ba 0.95015 0.18433 0.36866 1.00000
  Ba5 Ba 0.50000 0.75000 0.00000 1.00000
  Ba6 Ba 0.50000 0.25000 0.00000 1.00000
  Sr1 Sr 0.00000 0.25000 0.00000 1.00000
  Sr2 Sr 0.00000 0.75000 0.00000 1.00000
  Sn1 Sn 0.35944 0.12119 0.24239 1.00000
  Sn2 Sn 0.64056 0.87881 0.75761 1.00000
  Sn3 Sn 0.11705 0.37881 0.75761 1.00000
  Sn4 Sn 0.88295 0.62119 0.24239 1.00000
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