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LiSb(TeO4)3

Alexandria ALEX

Alex-ID: agm005236950 · Space group: P1 (#1)

Basic Information

Formula
LiSb(TeO4)3
Alex-ID
agm005236950
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.09
ų
Cell a
5.1069
Å
Cell b
5.3535
Å
Cell c
7.4058
Å
α angle
86.47
°
β angle
89.97
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSb(TeO4)3
Li
1.00 · 5.9%
Sb
1.00 · 5.9%
Te
3.00 · 17.6%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.5419
eV/atom
Corrected total energy
-101.1723
eV
Raw total energy
-92.7449
eV

Electronic Structure

Indirect band gap
1.2321
eV
Direct band gap
1.2321
eV
DOS at Fermi level
-0.0048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D12_2_spg1

Decomposition

LiSbTeO6 TeO3

Computed at

2024-10-05 23:46:00

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: agm005236950).

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 agm005236950
data_agm005236950
_cell_length_a     5.10685
_cell_length_b     5.35348
_cell_length_c     7.40585
_cell_angle_alpha  86.46775
_cell_angle_beta   89.96634
_cell_angle_gamma  89.96462
_cell_volume       202.08672
_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 0.00109 0.42306 0.21335 1.00000
  Sb1 Sb 0.99764 0.00207 0.99771 1.00000
  Te1 Te 0.49794 0.50933 0.99808 1.00000
  Te2 Te 0.00096 0.00308 0.50688 1.00000
  Te3 Te 0.50225 0.50829 0.50595 1.00000
  O1 O 0.68943 0.19661 0.57332 1.00000
  O2 O 0.88079 0.02988 0.25947 1.00000
  O3 O 0.67029 0.82390 0.94075 1.00000
  O4 O 0.81576 0.69055 0.57030 1.00000
  O5 O 0.18752 0.68848 0.07155 1.00000
  O6 O 0.63147 0.51605 0.25545 1.00000
  O7 O 0.36568 0.50381 0.75082 1.00000
  O8 O 0.81935 0.33529 0.95450 1.00000
  O9 O 0.18901 0.32205 0.43921 1.00000
  O10 O 0.30431 0.21093 0.07294 1.00000
  O11 O 0.13467 0.00579 0.74739 1.00000
  O12 O 0.31183 0.81642 0.43512 1.00000
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