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Li6TeSBr2

Alexandria ALEX

Alex-ID: agm004987397 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li6TeSBr2
Alex-ID
agm004987397
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.96
ų
Cell a
6.7566
Å
Cell b
6.7792
Å
Cell c
6.7145
Å
α angle
120.32
°
β angle
118.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6TeSBr2
Li
6.00 · 60.0%
Te
1.00 · 10.0%
S
1.00 · 10.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-1.3054
eV/atom
Corrected total energy
-35.1518
eV
Raw total energy
-34.4883
eV

Electronic Structure

Indirect band gap
3.1983
eV
Direct band gap
3.3093
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_608_spg87

Decomposition

Li2Te Li2S LiBr

Computed at

2022-07-25 11:05:50.395949

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: agm004987397).

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 agm004987397
data_agm004987397
_cell_length_a     6.75665
_cell_length_b     6.77920
_cell_length_c     6.71451
_cell_angle_alpha  120.31924
_cell_angle_beta   118.59174
_cell_angle_gamma  90.00000
_cell_volume       220.95583
_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 0.37581 0.72636 0.45272 1.00000
  Li2 Li 0.14091 0.17347 0.82429 1.00000
  Li3 Li 0.85909 0.34918 0.17571 1.00000
  Li4 Li 0.14091 0.65082 0.82429 1.00000
  Li5 Li 0.85909 0.82653 0.17571 1.00000
  Li6 Li 0.62419 0.27364 0.54728 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.21128 0.24888 0.49776 1.00000
  Br2 Br 0.78872 0.75112 0.50224 1.00000
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