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La2SnBiO7

Alexandria ALEX

Alex-ID: agm021594487 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
La2SnBiO7
Alex-ID
agm021594487
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
337.01
ų
Cell a
7.8099
Å
Cell b
7.8099
Å
Cell c
7.8099
Å
α angle
119.99
°
β angle
119.95
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SnBiO7
La
4.00 · 18.2%
Sn
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-2.8069
eV/atom
Corrected total energy
-166.6437
eV
Raw total energy
-156.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7829
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

LaBi3O7 La3BiO7 La2Sn2O7

Computed at

2024-12-06 00:21:08

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: agm021594487).

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 agm021594487
data_agm021594487
_cell_length_a     7.80990
_cell_length_b     7.80990
_cell_length_c     7.80990
_cell_angle_alpha  119.98875
_cell_angle_beta   119.94504
_cell_angle_gamma  90.05735
_cell_volume       337.00659
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  O1 O 0.32210 0.57210 0.75000 1.00000
  O2 O 0.90200 0.15200 0.75000 1.00000
  O3 O 0.34893 0.17230 0.76799 1.00000
  O4 O 0.90431 0.58094 0.73201 1.00000
  O5 O 0.90431 0.17230 0.32337 1.00000
  O6 O 0.34893 0.58094 0.17663 1.00000
  O7 O 0.67790 0.42790 0.25000 1.00000
  O8 O 0.09800 0.84800 0.25000 1.00000
  O9 O 0.65107 0.82770 0.23201 1.00000
  O10 O 0.09569 0.41906 0.26799 1.00000
  O11 O 0.09569 0.82770 0.67663 1.00000
  O12 O 0.65107 0.41906 0.82337 1.00000
  O13 O 0.62400 0.87400 0.75000 1.00000
  O14 O 0.37600 0.12600 0.25000 1.00000
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