Navigation

HEAS Data Platform · Materials Science Database

LaGaSnO5

Alexandria ALEX

Alex-ID: agm027337301 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LaGaSnO5
Alex-ID
agm027337301
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.65
ų
Cell a
5.8624
Å
Cell b
5.8624
Å
Cell c
7.4490
Å
α angle
76.61
°
β angle
76.61
°
γ angle
107.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGaSnO5
La
2.00 · 12.5%
Ga
2.00 · 12.5%
Sn
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-2.7589
eV/atom
Corrected total energy
-117.6437
eV
Raw total energy
-110.6208
eV

Electronic Structure

Indirect band gap
2.7880
eV
Direct band gap
2.7880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

La2Sn2O7 Ga2O3

Computed at

2024-11-02 14:38:41.750949

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: agm027337301).

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 agm027337301
data_agm027337301
_cell_length_a     5.86241
_cell_length_b     5.86241
_cell_length_c     7.44900
_cell_angle_alpha  76.61222
_cell_angle_beta   76.61222
_cell_angle_gamma  107.50625
_cell_volume       224.65036
_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 0.66531 0.33469 0.25000 1.00000
  La2 La 0.33469 0.66531 0.75000 1.00000
  Ga1 Ga 0.31752 0.68248 0.25000 1.00000
  Ga2 Ga 0.68248 0.31752 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.91593 0.08407 0.25000 1.00000
  O2 O 0.08407 0.91593 0.75000 1.00000
  O3 O 0.31609 0.90195 0.39486 1.00000
  O4 O 0.68391 0.09805 0.60514 1.00000
  O5 O 0.09805 0.68391 0.10514 1.00000
  O6 O 0.90195 0.31609 0.89486 1.00000
  O7 O 0.62992 0.73513 0.07537 1.00000
  O8 O 0.37008 0.26487 0.92463 1.00000
  O9 O 0.26487 0.37008 0.42463 1.00000
  O10 O 0.73513 0.62992 0.57537 1.00000
Get direct link