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BaSn2SO2

Alexandria ALEX

Alex-ID: agm004746292 · Space group: P2_1/m (#11)

Basic Information

Formula
BaSn2SO2
Alex-ID
agm004746292
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
322.95
ų
Cell a
6.1057
Å
Cell b
7.4358
Å
Cell c
9.8619
Å
α angle
133.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSn2SO2
Ba
2.00 · 16.7%
Sn
4.00 · 33.3%
S
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-1.7331
eV/atom
Corrected total energy
-68.7417
eV
Raw total energy
-64.6056
eV

Electronic Structure

Indirect band gap
1.2814
eV
Direct band gap
1.7646
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_385_spg11

Decomposition

SnO BaS

Computed at

2022-07-11 14:02:08.472725

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: agm004746292).

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 agm004746292
data_agm004746292
_cell_length_a     6.10570
_cell_length_b     7.43581
_cell_length_c     9.86193
_cell_angle_alpha  133.83915
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.94897
_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 0.75000 0.32459 0.73213 1.00000
  Ba2 Ba 0.25000 0.67541 0.26787 1.00000
  Sn1 Sn 0.50386 0.17276 0.27352 1.00000
  Sn2 Sn 0.99614 0.17276 0.27352 1.00000
  Sn3 Sn 0.00386 0.82724 0.72648 1.00000
  Sn4 Sn 0.49614 0.82724 0.72648 1.00000
  S1 S 0.25000 0.20935 0.82206 1.00000
  S2 S 0.75000 0.79065 0.17794 1.00000
  O1 O 0.25000 0.10632 0.37930 1.00000
  O2 O 0.25000 0.61732 0.50283 1.00000
  O3 O 0.75000 0.89368 0.62070 1.00000
  O4 O 0.75000 0.38268 0.49717 1.00000
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