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La2Sb2O7

Alexandria ALEX

Alex-ID: agm005572011 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
La2Sb2O7
Alex-ID
agm005572011
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
170.31
ų
Cell a
4.0094
Å
Cell b
7.5745
Å
Cell c
7.8109
Å
α angle
61.48
°
β angle
59.59
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sb2O7
La
2.00 · 18.2%
Sb
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-2.8120
eV/atom
Corrected total energy
-83.7391
eV
Raw total energy
-78.8231
eV

Electronic Structure

Indirect band gap
1.6634
eV
Direct band gap
2.3036
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_560_spg6

Decomposition

La3Sb5O12 LaSbO4 La3SbO7

Computed at

2023-06-04 22:12:54.997145

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: agm005572011).

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 agm005572011
data_agm005572011
_cell_length_a     4.00936
_cell_length_b     7.57449
_cell_length_c     7.81086
_cell_angle_alpha  61.48051
_cell_angle_beta   59.59322
_cell_angle_gamma  90.03980
_cell_volume       170.31470
_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 0.48976 0.76249 0.74278 1.00000
  La2 La 0.45143 0.25069 0.25867 1.00000
  Sb1 Sb 0.62128 0.78855 0.20627 1.00000
  Sb2 Sb 0.49738 0.28343 0.70640 1.00000
  O1 O 0.19689 0.88513 0.53482 1.00000
  O2 O 0.70750 0.62457 0.05639 1.00000
  O3 O 0.74291 0.20126 0.46959 1.00000
  O4 O 0.26032 0.34763 0.95579 1.00000
  O5 O 0.24919 0.96247 0.95376 1.00000
  O6 O 0.74175 0.60428 0.45400 1.00000
  O7 O 0.04159 0.28951 0.66153 1.00000
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