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BaTi2Sn2O7

Alexandria ALEX

Alex-ID: agm031203589 · Space group: R32 (#155)

Basic Information

Formula
BaTi2Sn2O7
Alex-ID
agm031203589
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
231.55
ų
Cell a
8.8133
Å
Cell b
8.8133
Å
Cell c
8.8133
Å
α angle
37.87
°
β angle
37.87
°
γ angle
37.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTi2Sn2O7
Ba
1.00 · 8.3%
Ti
2.00 · 16.7%
Sn
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-2.8785
eV/atom
Corrected total energy
-94.9679
eV
Raw total energy
-90.0518
eV

Electronic Structure

Indirect band gap
2.5073
eV
Direct band gap
2.6304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

BaTi2O5 SnO

Computed at

2024-10-01 15:16:04.694991

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: agm031203589).

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 agm031203589
data_agm031203589
_cell_length_a     8.81333
_cell_length_b     8.81333
_cell_length_c     8.81333
_cell_angle_alpha  37.87350
_cell_angle_beta   37.87350
_cell_angle_gamma  37.87350
_cell_volume       231.55168
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.92453 0.92453 0.92453 1.00000
  Ti2 Ti 0.07547 0.07547 0.07547 1.00000
  Sn1 Sn 0.71689 0.71689 0.71689 1.00000
  Sn2 Sn 0.28311 0.28311 0.28311 1.00000
  O1 O 0.57191 0.96262 0.16844 1.00000
  O2 O 0.96262 0.16844 0.57191 1.00000
  O3 O 0.16844 0.57191 0.96262 1.00000
  O4 O 0.83156 0.03738 0.42809 1.00000
  O5 O 0.03738 0.42809 0.83156 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.42809 0.83156 0.03738 1.00000
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