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KCe2Te3

Alexandria ALEX

Alex-ID: agm077629976 · Space group: P-3m1 (#164)

Basic Information

Formula
KCe2Te3
Alex-ID
agm077629976
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
215.59
ų
Cell a
4.5491
Å
Cell b
4.5491
Å
Cell c
12.0295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe2Te3
K
1.00 · 16.7%
Ce
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.3453
eV/atom
Corrected total energy
-30.4665
eV
Raw total energy
-30.4665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9226
Total magnetisation
2.3549
μB

Additional Information

Prototype ID

AB2C3_554_spg1

Decomposition

KCeTe2 CeTe

Computed at

2025-04-13 22:37:38

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: agm077629976).

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 agm077629976
data_agm077629976
_cell_length_a     4.54906
_cell_length_b     4.54906
_cell_length_c     12.02955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.58710
_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
  Ce1 Ce 0.33333 0.66667 0.34606 1.00000
  Ce2 Ce 0.66667 0.33333 0.65394 1.00000
  Te1 Te 0.33333 0.66667 0.80295 1.00000
  Te2 Te 0.66667 0.33333 0.19705 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
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