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LaSnSbO6

Alexandria ALEX

Alex-ID: agm065690010 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
LaSnSbO6
Alex-ID
agm065690010
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
264.19
ų
Cell a
5.4021
Å
Cell b
5.4021
Å
Cell c
10.4536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSnSbO6
La
2.00 · 11.1%
Sn
2.00 · 11.1%
Sb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6244
eV/atom
Corrected total energy
-132.8434
eV
Raw total energy
-124.4159
eV

Electronic Structure

Indirect band gap
3.1028
eV
Direct band gap
3.2015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_647_spg15

Decomposition

LaSnSbO6

Computed at

2025-02-28 03:53:44

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: agm065690010).

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 agm065690010
data_agm065690010
_cell_length_a     5.40207
_cell_length_b     5.40207
_cell_length_c     10.45360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       264.19035
_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 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.33333 0.66667 0.25000 1.00000
  Sn2 Sn 0.66667 0.33333 0.75000 1.00000
  Sb1 Sb 0.66667 0.33333 0.25000 1.00000
  Sb2 Sb 0.33333 0.66667 0.75000 1.00000
  O1 O 0.63957 0.62868 0.14182 1.00000
  O2 O 0.98910 0.36043 0.14182 1.00000
  O3 O 0.36043 0.98910 0.64182 1.00000
  O4 O 0.01090 0.63957 0.85818 1.00000
  O5 O 0.37132 0.36043 0.35818 1.00000
  O6 O 0.98910 0.62868 0.35818 1.00000
  O7 O 0.62868 0.98910 0.85818 1.00000
  O8 O 0.63957 0.01090 0.35818 1.00000
  O9 O 0.01090 0.37132 0.64182 1.00000
  O10 O 0.37132 0.01090 0.14182 1.00000
  O11 O 0.62868 0.63957 0.64182 1.00000
  O12 O 0.36043 0.37132 0.85818 1.00000
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