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K2Ce3(CuTe4)2

Alexandria ALEX

Alex-ID: agm009203293 · Space group: C2/m (#12)

Basic Information

Formula
K2Ce3(CuTe4)2
Alex-ID
agm009203293
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
531.55
ų
Cell a
8.2402
Å
Cell b
8.2402
Å
Cell c
16.2579
Å
α angle
69.58
°
β angle
69.58
°
γ angle
31.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce3(CuTe4)2
K
2.00 · 13.3%
Ce
3.00 · 20.0%
Cu
2.00 · 13.3%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-1.0023
eV/atom
Corrected total energy
-68.4945
eV
Raw total energy
-68.4945
eV

Electronic Structure

Indirect band gap
0.4485
eV
Direct band gap
0.4553
eV
DOS at Fermi level
-3.6598
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D8_42_spg12

Decomposition

KCeCuTe3 CeTe2

Computed at

2024-05-10 06:56:07.518602

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: agm009203293).

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 agm009203293
data_agm009203293
_cell_length_a     8.24016
_cell_length_b     8.24016
_cell_length_c     16.25789
_cell_angle_alpha  69.57517
_cell_angle_beta   69.57517
_cell_angle_gamma  31.10461
_cell_volume       531.55366
_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 0.15990 0.15990 0.70740 1.00000
  K2 K 0.84010 0.84010 0.29260 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.16267 0.16267 0.12320 1.00000
  Ce3 Ce 0.83733 0.83733 0.87680 1.00000
  Cu1 Cu 0.55707 0.55707 0.30788 1.00000
  Cu2 Cu 0.44293 0.44293 0.69212 1.00000
  Te1 Te 0.15114 0.15114 0.31601 1.00000
  Te2 Te 0.84886 0.84886 0.68399 1.00000
  Te3 Te 0.18889 0.18889 0.92422 1.00000
  Te4 Te 0.81111 0.81111 0.07578 1.00000
  Te5 Te 0.51970 0.51970 0.16310 1.00000
  Te6 Te 0.48030 0.48030 0.83690 1.00000
  Te7 Te 0.40014 0.40014 0.43916 1.00000
  Te8 Te 0.59986 0.59986 0.56084 1.00000
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