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KCuTe

Alexandria ALEX

Alex-ID: agm013341237 · Space group: P-1 (#2)

Basic Information

Formula
KCuTe
Alex-ID
agm013341237
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
186.78
ų
Cell a
4.3733
Å
Cell b
6.5197
Å
Cell c
7.0292
Å
α angle
101.54
°
β angle
107.42
°
γ angle
90.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuTe
K
2.00 · 33.3%
Cu
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.5553
eV/atom
Corrected total energy
-20.1392
eV
Raw total energy
-20.1392
eV

Electronic Structure

Indirect band gap
0.4329
eV
Direct band gap
0.5955
eV
DOS at Fermi level
0.0433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10853_spg1

Decomposition

KCuTe

Computed at

2025-04-15 01:38:48

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: agm013341237).

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 agm013341237
data_agm013341237
_cell_length_a     4.37328
_cell_length_b     6.51970
_cell_length_c     7.02918
_cell_angle_alpha  101.53876
_cell_angle_beta   107.41916
_cell_angle_gamma  90.80445
_cell_volume       186.77689
_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 0.09087 0.30637 0.20068 1.00000
  K2 K 0.90913 0.69363 0.79932 1.00000
  Cu1 Cu 0.78358 0.08628 0.56627 1.00000
  Cu2 Cu 0.21642 0.91372 0.43373 1.00000
  Te1 Te 0.62579 0.76146 0.25158 1.00000
  Te2 Te 0.37421 0.23854 0.74842 1.00000
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