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Li(Te4Au)2

Alexandria ALEX

Alex-ID: agm003522147 · Space group: C2/m (#12)

Basic Information

Formula
Li(Te4Au)2
Alex-ID
agm003522147
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.99
ų
Cell a
7.4907
Å
Cell b
6.6731
Å
Cell c
6.6731
Å
α angle
78.31
°
β angle
85.52
°
γ angle
85.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Te4Au)2
Li
1.00 · 9.1%
Te
8.00 · 72.7%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.0413
eV/atom
Corrected total energy
-34.0560
eV
Raw total energy
-34.0560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_307_spg12

Decomposition

LiTe3 Te2Au Te

Computed at

2022-03-15 19:25:05.142317

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: agm003522147).

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 agm003522147
data_agm003522147
_cell_length_a     7.49071
_cell_length_b     6.67311
_cell_length_c     6.67311
_cell_angle_alpha  78.31255
_cell_angle_beta   85.52244
_cell_angle_gamma  85.52244
_cell_volume       324.98931
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.12273 0.13653 0.56937 1.00000
  Te2 Te 0.12273 0.56937 0.13653 1.00000
  Te3 Te 0.87727 0.86347 0.43063 1.00000
  Te4 Te 0.32645 0.55704 0.55704 1.00000
  Te5 Te 0.87727 0.43063 0.86347 1.00000
  Te6 Te 0.32103 0.12996 0.12996 1.00000
  Te7 Te 0.67897 0.87004 0.87004 1.00000
  Te8 Te 0.67355 0.44296 0.44296 1.00000
  Au1 Au 0.67813 0.16408 0.16408 1.00000
  Au2 Au 0.32187 0.83592 0.83592 1.00000
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