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HEAS Data Platform · Materials Science Database

K3Ce2Te6Pb

Alexandria ALEX

Alex-ID: agm026742989 · Space group: C2/m (#12)

Basic Information

Formula
K3Ce2Te6Pb
Alex-ID
agm026742989
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.14
ų
Cell a
10.8151
Å
Cell b
10.8151
Å
Cell c
9.8236
Å
α angle
73.45
°
β angle
73.45
°
γ angle
24.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ce2Te6Pb
K
3.00 · 25.0%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.1422
eV/atom
Corrected total energy
-51.4395
eV
Raw total energy
-51.4395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.4693
Total magnetisation
1.0167
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

K3Ce2Te6Pb

Computed at

2024-11-10 05:12:34.319293

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: agm026742989).

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 agm026742989
data_agm026742989
_cell_length_a     10.81514
_cell_length_b     10.81514
_cell_length_c     9.82356
_cell_angle_alpha  73.45087
_cell_angle_beta   73.45087
_cell_angle_gamma  24.86501
_cell_volume       462.13969
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.16143 0.16143 0.16609 1.00000
  K3 K 0.83857 0.83857 0.83391 1.00000
  Ce1 Ce 0.16485 0.16485 0.66958 1.00000
  Ce2 Ce 0.83515 0.83515 0.33042 1.00000
  Te1 Te 0.66401 0.66401 0.88616 1.00000
  Te2 Te 0.32346 0.32346 0.55944 1.00000
  Te3 Te 0.33599 0.33599 0.11384 1.00000
  Te4 Te 0.98676 0.98676 0.24244 1.00000
  Te5 Te 0.01324 0.01324 0.75756 1.00000
  Te6 Te 0.67654 0.67654 0.44056 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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