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BaEu(SnO3)4

Alexandria ALEX

Alex-ID: agm005248692 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
BaEu(SnO3)4
Alex-ID
agm005248692
Elements
4
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
274.02
ų
Cell a
5.7549
Å
Cell b
5.7549
Å
Cell c
8.2739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEu(SnO3)4
Ba
1.00 · 5.6%
Eu
1.00 · 5.6%
Sn
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3280
eV/atom
Formation energy
-1.9643
eV/atom
Corrected total energy
-123.0648
eV
Raw total energy
-114.6373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
14.8535
Total magnetisation
-2.9630
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

Ba2Sn3O8 Eu2Sn2O7 BaO10 SnO2

Computed at

2023-05-07 17:53:41.188293

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: agm005248692).

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 agm005248692
data_agm005248692
_cell_length_a     5.75490
_cell_length_b     5.75490
_cell_length_c     8.27393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.05670
_cell_volume       274.02268
_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 0.00000 1.00000
  Eu1 Eu 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.00000 0.75075 1.00000
  Sn2 Sn 0.50000 0.00000 0.24925 1.00000
  Sn3 Sn 0.00000 0.50000 0.75075 1.00000
  Sn4 Sn 0.00000 0.50000 0.24925 1.00000
  O1 O 0.71936 0.28064 0.25709 1.00000
  O2 O 0.71936 0.28064 0.74291 1.00000
  O3 O 0.28064 0.71936 0.25709 1.00000
  O4 O 0.28064 0.71936 0.74291 1.00000
  O5 O 0.20584 0.20584 0.72175 1.00000
  O6 O 0.20584 0.20584 0.27825 1.00000
  O7 O 0.79416 0.79416 0.72175 1.00000
  O8 O 0.79416 0.79416 0.27825 1.00000
  O9 O 0.50000 0.00000 0.00000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
  O11 O 0.00000 0.50000 0.00000 1.00000
  O12 O 0.00000 0.50000 0.50000 1.00000
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