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K12TeAu6

Alexandria ALEX

Alex-ID: agm006129161 · Space group: Im-3 (#204)

Basic Information

Formula
K12TeAu6
Alex-ID
agm006129161
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
765.47
ų
Cell a
9.9812
Å
Cell b
9.9812
Å
Cell c
9.9812
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12TeAu6
K
12.00 · 63.2%
Te
1.00 · 5.3%
Au
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.3111
eV/atom
Corrected total energy
-41.9425
eV
Raw total energy
-41.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3061
Total magnetisation
1.6730
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

K5Au3 K2Te

Computed at

2023-08-25 20:10:29.828206

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: agm006129161).

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 agm006129161
data_agm006129161
_cell_length_a     9.98120
_cell_length_b     9.98120
_cell_length_c     9.98120
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       765.46684
_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 0.29752 0.12031 0.82279 1.00000
  K2 K 0.29752 0.47472 0.17721 1.00000
  K3 K 0.70248 0.52528 0.82279 1.00000
  K4 K 0.70248 0.87969 0.17721 1.00000
  K5 K 0.12031 0.82279 0.29752 1.00000
  K6 K 0.47472 0.17721 0.29752 1.00000
  K7 K 0.52528 0.82279 0.70248 1.00000
  K8 K 0.87969 0.17721 0.70248 1.00000
  K9 K 0.82279 0.29752 0.12031 1.00000
  K10 K 0.17721 0.29752 0.47472 1.00000
  K11 K 0.82279 0.70248 0.52528 1.00000
  K12 K 0.17721 0.70248 0.87969 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.37613 0.50000 0.87613 1.00000
  Au2 Au 0.62387 0.50000 0.12387 1.00000
  Au3 Au 0.50000 0.87613 0.37613 1.00000
  Au4 Au 0.50000 0.12387 0.62387 1.00000
  Au5 Au 0.87613 0.37613 0.50000 1.00000
  Au6 Au 0.12387 0.62387 0.50000 1.00000
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