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KTl(CuTe)2

Alexandria ALEX

Alex-ID: agm048824889 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
KTl(CuTe)2
Alex-ID
agm048824889
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
174.78
ų
Cell a
4.4607
Å
Cell b
4.4607
Å
Cell c
10.1426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl(CuTe)2
K
1.00 · 16.7%
Tl
1.00 · 16.7%
Cu
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.3597
eV/atom
Corrected total energy
-20.2301
eV
Raw total energy
-20.2301
eV

Electronic Structure

Indirect band gap
0.6474
eV
Direct band gap
0.6548
eV
DOS at Fermi level
-0.0338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_243_spg164

Decomposition

KCuTe K2(CuTe)5 Tl2Te Cu

Computed at

2025-04-13 22:34:27

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: agm048824889).

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 agm048824889
data_agm048824889
_cell_length_a     4.46069
_cell_length_b     4.46069
_cell_length_c     10.14255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.77638
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.33333 0.66667 0.26233 1.00000
  Cu2 Cu 0.66667 0.33333 0.73767 1.00000
  Te1 Te 0.33333 0.66667 0.74883 1.00000
  Te2 Te 0.66667 0.33333 0.25117 1.00000
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