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SrLi2TeO4

Alexandria ALEX

Alex-ID: agm004787254 · Space group: C2 (#5)

Basic Information

Formula
SrLi2TeO4
Alex-ID
agm004787254
Elements
4
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
241.80
ų
Cell a
7.5399
Å
Cell b
7.5399
Å
Cell c
7.4666
Å
α angle
127.52
°
β angle
127.52
°
γ angle
84.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2TeO4
Sr
2.00 · 12.5%
Li
4.00 · 25.0%
Te
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-2.1880
eV/atom
Corrected total energy
-91.9913
eV
Raw total energy
-86.3730
eV

Electronic Structure

Indirect band gap
2.4157
eV
Direct band gap
2.4157
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_482_spg5

Decomposition

SrTe Li6TeO6 Li2TeO3 Sr3TeO6

Computed at

2023-01-26 06:43:48.853600

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: agm004787254).

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 agm004787254
data_agm004787254
_cell_length_a     7.53991
_cell_length_b     7.53993
_cell_length_c     7.46661
_cell_angle_alpha  127.51749
_cell_angle_beta   127.51736
_cell_angle_gamma  84.03698
_cell_volume       241.80407
_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
  Sr1 Sr 0.07575 0.55478 0.06715 1.00000
  Sr2 Sr 0.94523 0.42426 0.43286 1.00000
  Li1 Li 0.42258 0.98039 0.02739 1.00000
  Li2 Li 0.51961 0.07742 0.47261 1.00000
  Li3 Li 0.88971 0.99784 0.47012 1.00000
  Li4 Li 0.50216 0.61030 0.02988 1.00000
  Te1 Te 0.52110 0.54131 0.61458 1.00000
  Te2 Te 0.95871 0.97890 0.88543 1.00000
  O1 O 0.26110 0.75527 0.01141 1.00000
  O2 O 0.74473 0.23890 0.48859 1.00000
  O3 O 0.31384 0.71488 0.60399 1.00000
  O4 O 0.78512 0.18617 0.89602 1.00000
  O5 O 0.77058 0.73580 0.05644 1.00000
  O6 O 0.76418 0.72941 0.44353 1.00000
  O7 O 0.33492 0.30932 0.53886 1.00000
  O8 O 0.19067 0.16508 0.96114 1.00000
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