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K2Y4Cu4Te9

Alexandria ALEX

Alex-ID: agm009584909 · Space group: C2/m (#12)

Basic Information

Formula
K2Y4Cu4Te9
Alex-ID
agm009584909
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
558.60
ų
Cell a
7.9612
Å
Cell b
7.9612
Å
Cell c
17.5646
Å
α angle
72.12
°
β angle
72.12
°
γ angle
31.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Y4Cu4Te9
K
2.00 · 10.5%
Y
4.00 · 21.1%
Cu
4.00 · 21.1%
Te
9.00 · 47.4%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.9661
eV/atom
Corrected total energy
-91.3275
eV
Raw total energy
-91.3275
eV

Electronic Structure

Indirect band gap
0.3603
eV
Direct band gap
0.6248
eV
DOS at Fermi level
0.1393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C4D9_3_spg12

Decomposition

KYTe2 Y2Te3 Cu CuTe

Computed at

2024-04-07 12:18:55

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: agm009584909).

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 agm009584909
data_agm009584909
_cell_length_a     7.96124
_cell_length_b     7.96124
_cell_length_c     17.56461
_cell_angle_alpha  72.12110
_cell_angle_beta   72.12110
_cell_angle_gamma  31.97123
_cell_volume       558.60041
_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 0.96444 0.96444 0.77222 1.00000
  K2 K 0.03556 0.03556 0.22778 1.00000
  Y1 Y 0.77161 0.77161 0.60036 1.00000
  Y2 Y 0.65524 0.65524 0.94212 1.00000
  Y3 Y 0.34476 0.34476 0.05788 1.00000
  Y4 Y 0.22839 0.22839 0.39964 1.00000
  Cu1 Cu 0.57981 0.57981 0.52141 1.00000
  Cu2 Cu 0.24004 0.24004 0.76626 1.00000
  Cu3 Cu 0.75996 0.75996 0.23374 1.00000
  Cu4 Cu 0.42019 0.42019 0.47859 1.00000
  Te1 Te 0.13174 0.13174 0.58012 1.00000
  Te2 Te 0.39713 0.39713 0.63251 1.00000
  Te3 Te 0.64280 0.64280 0.77422 1.00000
  Te4 Te 0.30225 0.30225 0.89368 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
  Te6 Te 0.69775 0.69775 0.10632 1.00000
  Te7 Te 0.35720 0.35720 0.22578 1.00000
  Te8 Te 0.60287 0.60287 0.36749 1.00000
  Te9 Te 0.86826 0.86826 0.41988 1.00000
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