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La5Sb5O2

Alexandria ALEX

Alex-ID: agm003373441 · Space group: C2/m (#12)

Basic Information

Formula
La5Sb5O2
Alex-ID
agm003373441
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.40
ų
Cell a
4.2177
Å
Cell b
7.8306
Å
Cell c
10.9197
Å
α angle
101.03
°
β angle
90.00
°
γ angle
105.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sb5O2
La
5.00 · 41.7%
Sb
5.00 · 41.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-1.7572
eV/atom
Corrected total energy
-76.2516
eV
Raw total energy
-74.8470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1328
eV
DOS at Fermi level
4.6658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

LaSb2 La2SbO2 LaSb

Computed at

2022-02-08 20:52:02.086934

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: agm003373441).

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 agm003373441
data_agm003373441
_cell_length_a     4.21766
_cell_length_b     7.83058
_cell_length_c     10.91973
_cell_angle_alpha  101.03028
_cell_angle_beta   90.00000
_cell_angle_gamma  105.62302
_cell_volume       340.39525
_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 0.08014 0.16028 0.33927 1.00000
  La2 La 0.64575 0.29150 0.79146 1.00000
  La3 La 0.35425 0.70850 0.20854 1.00000
  La4 La 0.91986 0.83972 0.66073 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.66052 0.32104 0.11830 1.00000
  Sb3 Sb 0.74931 0.49863 0.38919 1.00000
  Sb4 Sb 0.25069 0.50137 0.61081 1.00000
  Sb5 Sb 0.33948 0.67896 0.88170 1.00000
  O1 O 0.06267 0.12535 0.81126 1.00000
  O2 O 0.93733 0.87465 0.18874 1.00000
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