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Ba2YSn2

Alexandria ALEX

Alex-ID: agm003028126 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2YSn2
Alex-ID
agm003028126
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
381.11
ų
Cell a
8.3610
Å
Cell b
8.3610
Å
Cell c
5.4517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2YSn2
Y
2.00 · 20.0%
Ba
4.00 · 40.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.5549
eV/atom
Corrected total energy
-42.1773
eV
Raw total energy
-42.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
2.2832
Total magnetisation
1.8870
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ba2Sn Y5Sn3 BaSn

Computed at

2017-08-11 16:28:45

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: agm003028126).

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 agm003028126
data_agm003028126
_cell_length_a     8.36103
_cell_length_b     8.36103
_cell_length_c     5.45169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.11020
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.16828 0.66828 0.50000 1.00000
  Ba2 Ba 0.66828 0.83172 0.50000 1.00000
  Ba3 Ba 0.83172 0.33172 0.50000 1.00000
  Ba4 Ba 0.33172 0.16828 0.50000 1.00000
  Sn1 Sn 0.37132 0.87132 0.00000 1.00000
  Sn2 Sn 0.87132 0.62868 0.00000 1.00000
  Sn3 Sn 0.62868 0.12868 0.00000 1.00000
  Sn4 Sn 0.12868 0.37132 0.00000 1.00000
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