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La2SnO5

Alexandria ALEX

Alex-ID: agm017228021 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La2SnO5
Alex-ID
agm017228021
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
532.90
ų
Cell a
3.9867
Å
Cell b
11.2417
Å
Cell c
11.8904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SnO5
La
8.00 · 25.0%
Sn
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-3.2543
eV/atom
Corrected total energy
-258.7320
eV
Raw total energy
-244.6862
eV

Electronic Structure

Indirect band gap
2.8343
eV
Direct band gap
2.9518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_71_spg62

Decomposition

La2Sn2O7 La2O3

Computed at

2025-03-06 14:06:02

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: agm017228021).

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 agm017228021
data_agm017228021
_cell_length_a     3.98673
_cell_length_b     11.24170
_cell_length_c     11.89040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       532.89919
_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 0.25000 0.60653 0.22199 1.00000
  La2 La 0.25000 0.63031 0.56408 1.00000
  La3 La 0.75000 0.86969 0.06408 1.00000
  La4 La 0.75000 0.89347 0.72199 1.00000
  La5 La 0.25000 0.10653 0.27801 1.00000
  La6 La 0.25000 0.13031 0.93592 1.00000
  La7 La 0.75000 0.36969 0.43592 1.00000
  La8 La 0.75000 0.39347 0.77801 1.00000
  Sn1 Sn 0.25000 0.68017 0.88245 1.00000
  Sn2 Sn 0.75000 0.81983 0.38245 1.00000
  Sn3 Sn 0.25000 0.18017 0.61755 1.00000
  Sn4 Sn 0.75000 0.31983 0.11755 1.00000
  O1 O 0.25000 0.49338 0.39938 1.00000
  O2 O 0.25000 0.51248 0.83324 1.00000
  O3 O 0.75000 0.74032 0.88578 1.00000
  O4 O 0.75000 0.73487 0.23102 1.00000
  O5 O 0.25000 0.72680 0.04610 1.00000
  O6 O 0.75000 0.77320 0.54610 1.00000
  O7 O 0.25000 0.76513 0.73102 1.00000
  O8 O 0.25000 0.75968 0.38578 1.00000
  O9 O 0.75000 0.98752 0.33324 1.00000
  O10 O 0.75000 0.00662 0.89938 1.00000
  O11 O 0.25000 0.99338 0.10062 1.00000
  O12 O 0.25000 0.01248 0.66676 1.00000
  O13 O 0.75000 0.24032 0.61422 1.00000
  O14 O 0.75000 0.23487 0.26898 1.00000
  O15 O 0.25000 0.22680 0.45390 1.00000
  O16 O 0.75000 0.27320 0.95390 1.00000
  O17 O 0.25000 0.26513 0.76898 1.00000
  O18 O 0.25000 0.25968 0.11422 1.00000
  O19 O 0.75000 0.48752 0.16676 1.00000
  O20 O 0.75000 0.50662 0.60062 1.00000
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