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K3Te2Au

Alexandria ALEX

Alex-ID: agm002155474 · Space group: R-3c (#167)

Basic Information

Formula
K3Te2Au
Alex-ID
agm002155474
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
507.06
ų
Cell a
8.4538
Å
Cell b
8.4538
Å
Cell c
8.4538
Å
α angle
68.89
°
β angle
68.89
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Te2Au
K
6.00 · 50.0%
Te
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8935
eV/atom
Corrected total energy
-36.4565
eV
Raw total energy
-36.4565
eV

Electronic Structure

Indirect band gap
2.0324
eV
Direct band gap
2.2310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_154_spg167

Decomposition

K3Te2Au

Computed at

2018-06-13 07:12:07

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: agm002155474).

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 agm002155474
data_agm002155474
_cell_length_a     8.45382
_cell_length_b     8.45381
_cell_length_c     8.45382
_cell_angle_alpha  68.89388
_cell_angle_beta   68.89433
_cell_angle_gamma  68.89424
_cell_volume       507.06467
_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
  K1 K 0.95162 0.54838 0.24999 1.00000
  K2 K 0.25000 0.95162 0.54838 1.00000
  K3 K 0.54838 0.25000 0.95162 1.00000
  K4 K 0.04838 0.45162 0.75000 1.00000
  K5 K 0.74999 0.04838 0.45162 1.00000
  K6 K 0.45162 0.75000 0.04838 1.00000
  Te1 Te 0.63669 0.63669 0.63669 1.00000
  Te2 Te 0.86331 0.86331 0.86331 1.00000
  Te3 Te 0.13669 0.13669 0.13669 1.00000
  Te4 Te 0.36331 0.36331 0.36330 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 1.00000 1.00000 1.00000 1.00000
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