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Ba2Sn(ClO)2

Alexandria ALEX

Alex-ID: agm004540239 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Sn(ClO)2
Alex-ID
agm004540239
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.20
ų
Cell a
4.5949
Å
Cell b
4.5949
Å
Cell c
8.8234
Å
α angle
105.09
°
β angle
105.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn(ClO)2
Ba
2.00 · 28.6%
Sn
1.00 · 14.3%
Cl
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2344
eV/atom
Formation energy
-2.3986
eV/atom
Corrected total energy
-37.0628
eV
Raw total energy
-35.6582
eV

Electronic Structure

Indirect band gap
0.0036
eV
Direct band gap
0.0036
eV
DOS at Fermi level
1.6619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ba4Sn3O10 Ba4Cl6O Sn

Computed at

2022-06-22 23:02:17.172094

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: agm004540239).

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 agm004540239
data_agm004540239
_cell_length_a     4.59487
_cell_length_b     4.59487
_cell_length_c     8.82343
_cell_angle_alpha  105.09255
_cell_angle_beta   105.09255
_cell_angle_gamma  90.00000
_cell_volume       173.19836
_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 0.38769 0.38769 0.77538 1.00000
  Ba2 Ba 0.61231 0.61231 0.22462 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.19083 0.19083 0.38165 1.00000
  Cl2 Cl 0.80917 0.80917 0.61835 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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