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Li2TeAuS4

Alexandria ALEX

Alex-ID: agm004869992 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Li2TeAuS4
Alex-ID
agm004869992
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
332.38
ų
Cell a
7.2359
Å
Cell b
7.2359
Å
Cell c
8.0342
Å
α angle
115.68
°
β angle
115.68
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TeAuS4
Li
4.00 · 25.0%
Te
2.00 · 12.5%
Au
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-0.7089
eV/atom
Corrected total energy
-64.8553
eV
Raw total energy
-59.5476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.6242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Li2TeS3 AuS

Computed at

2022-07-16 21:27:59.703647

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: agm004869992).

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 agm004869992
data_agm004869992
_cell_length_a     7.23586
_cell_length_b     7.23586
_cell_length_c     8.03416
_cell_angle_alpha  115.68009
_cell_angle_beta   115.68019
_cell_angle_gamma  90.01333
_cell_volume       332.37590
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  Au1 Au 0.00000 0.50000 0.00001 1.00000
  Au2 Au 1.00000 0.50000 0.49999 1.00000
  S1 S 0.28524 0.77803 0.10466 1.00000
  S2 S 0.72197 0.21476 0.39534 1.00000
  S3 S 0.27803 0.78523 0.60466 1.00000
  S4 S 0.71477 0.22197 0.89534 1.00000
  S5 S 0.75748 0.72508 0.98658 1.00000
  S6 S 0.77492 0.74252 0.51342 1.00000
  S7 S 0.22508 0.25748 0.48658 1.00000
  S8 S 0.24252 0.27492 0.01342 1.00000
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