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LiSb3TeClO6

Alexandria ALEX

Alex-ID: agm005249939 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiSb3TeClO6
Alex-ID
agm005249939
Elements
5
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.83
ų
Cell a
4.2353
Å
Cell b
9.8684
Å
Cell c
9.5407
Å
α angle
118.38
°
β angle
90.28
°
γ angle
98.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSb3TeClO6
Li
1.00 · 8.3%
Sb
3.00 · 25.0%
Te
1.00 · 8.3%
Cl
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
-1.5480
eV/atom
Corrected total energy
-67.0019
eV
Raw total energy
-62.7881
eV

Electronic Structure

Indirect band gap
0.5709
eV
Direct band gap
0.7090
eV
DOS at Fermi level
-0.0919
Total magnetisation
1.0007
μB

Additional Information

Prototype ID

ABCD3E6_53_spg1

Decomposition

LiSbO3 Sb4Cl2O5 TeO2 Te

Computed at

2023-05-05 07:27:22.598696

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: agm005249939).

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 agm005249939
data_agm005249939
_cell_length_a     4.23532
_cell_length_b     9.86845
_cell_length_c     9.54066
_cell_angle_alpha  118.38351
_cell_angle_beta   90.28332
_cell_angle_gamma  98.36643
_cell_volume       345.83063
_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
  Li1 Li 0.03810 0.95807 0.48196 1.00000
  Sb1 Sb 0.20682 0.37403 0.87322 1.00000
  Sb2 Sb 0.19077 0.36404 0.49096 1.00000
  Sb3 Sb 0.77882 0.63165 0.48842 1.00000
  Te1 Te 0.83615 0.65147 0.14303 1.00000
  Cl1 Cl 0.56954 0.05177 0.53166 1.00000
  O1 O 0.71689 0.43671 0.93455 1.00000
  O2 O 0.26153 0.59275 0.07712 1.00000
  O3 O 0.26073 0.57033 0.48656 1.00000
  O4 O 0.71302 0.42934 0.49389 1.00000
  O5 O 0.72397 0.52304 0.24686 1.00000
  O6 O 0.22820 0.46324 0.72677 1.00000
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