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Ba(SrSn3)2

Alexandria ALEX

Alex-ID: agm005606953 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba(SrSn3)2
Alex-ID
agm005606953
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
311.50
ų
Cell a
4.6634
Å
Cell b
8.7823
Å
Cell c
8.7823
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(SrSn3)2
Ba
1.00 · 11.1%
Sr
2.00 · 22.2%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.4475
eV/atom
Corrected total energy
-33.3466
eV
Raw total energy
-33.3466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0317
eV
DOS at Fermi level
5.5039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

Sr3Sn5 Ba3SrSn12 BaSn2

Computed at

2023-07-09 14:57:58.268650

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: agm005606953).

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 agm005606953
data_agm005606953
_cell_length_a     4.66338
_cell_length_b     8.78232
_cell_length_c     8.78235
_cell_angle_alpha  120.00002
_cell_angle_beta   89.99995
_cell_angle_gamma  90.00003
_cell_volume       311.49551
_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 1.00000 1.00000
  Sr1 Sr 0.00000 0.33333 0.66667 1.00000
  Sr2 Sr 1.00000 0.66667 0.33333 1.00000
  Sn1 Sn 0.50000 0.33548 0.33548 1.00000
  Sn2 Sn 0.50000 0.66452 0.66452 1.00000
  Sn3 Sn 0.50000 1.00000 0.66452 1.00000
  Sn4 Sn 0.50000 0.66452 1.00000 1.00000
  Sn5 Sn 0.50000 0.33548 1.00000 1.00000
  Sn6 Sn 0.50000 1.00000 0.33548 1.00000
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