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KCuTe6Au

Alexandria ALEX

Alex-ID: agm005073142 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
KCuTe6Au
Alex-ID
agm005073142
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
601.47
ų
Cell a
9.7694
Å
Cell b
8.9683
Å
Cell c
9.5444
Å
α angle
118.02
°
β angle
120.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuTe6Au
K
2.00 · 11.1%
Cu
2.00 · 11.1%
Te
12.00 · 66.7%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.1162
eV/atom
Corrected total energy
-56.8702
eV
Raw total energy
-56.8702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

Te2Au CuTe K2Te5 Te

Computed at

2022-12-15 21:51:33.363043

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: agm005073142).

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 agm005073142
data_agm005073142
_cell_length_a     9.76945
_cell_length_b     8.96835
_cell_length_c     9.54436
_cell_angle_alpha  118.02291
_cell_angle_beta   120.78326
_cell_angle_gamma  90.00000
_cell_volume       601.47091
_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 0.89330 0.64330 0.78660 1.00000
  K2 K 0.10670 0.35670 0.21340 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.37226 0.62226 0.74452 1.00000
  Te2 Te 0.84539 0.09539 0.69077 1.00000
  Te3 Te 0.83299 0.10409 0.22355 1.00000
  Te4 Te 0.39056 0.61946 0.22355 1.00000
  Te5 Te 0.39056 0.10409 0.22355 1.00000
  Te6 Te 0.83299 0.61946 0.22355 1.00000
  Te7 Te 0.62774 0.37774 0.25548 1.00000
  Te8 Te 0.15461 0.90461 0.30923 1.00000
  Te9 Te 0.16701 0.89591 0.77645 1.00000
  Te10 Te 0.60944 0.38054 0.77645 1.00000
  Te11 Te 0.60944 0.89591 0.77645 1.00000
  Te12 Te 0.16701 0.38054 0.77645 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
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