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K2(CeTe2)3

Alexandria ALEX

Alex-ID: agm005604472 · Space group: C2/m (#12)

Basic Information

Formula
K2(CeTe2)3
Alex-ID
agm005604472
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.45
ų
Cell a
7.9371
Å
Cell b
7.9368
Å
Cell c
8.7392
Å
α angle
81.30
°
β angle
72.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(CeTe2)3
K
2.00 · 18.2%
Ce
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.3150
eV/atom
Corrected total energy
-53.3212
eV
Raw total energy
-53.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.8695
Total magnetisation
2.0084
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

K3(CeTe2)4 CeTe2

Computed at

2023-06-12 12:41:05.787406

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: agm005604472).

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 agm005604472
data_agm005604472
_cell_length_a     7.93713
_cell_length_b     7.93683
_cell_length_c     8.73924
_cell_angle_alpha  81.30307
_cell_angle_beta   72.39793
_cell_angle_gamma  59.99875
_cell_volume       454.44785
_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 0.16679 0.66642 0.50000 1.00000
  K2 K 0.83321 0.33358 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.33347 0.33305 0.00000 1.00000
  Ce3 Ce 0.66653 0.66695 1.00000 1.00000
  Te1 Te 0.40271 0.66703 0.79167 1.00000
  Te2 Te 0.73580 1.00000 0.79138 1.00000
  Te3 Te 0.06974 0.33297 0.79167 1.00000
  Te4 Te 0.26420 0.00000 0.20862 1.00000
  Te5 Te 0.59729 0.33297 0.20833 1.00000
  Te6 Te 0.93026 0.66703 0.20833 1.00000
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