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KCeTlTe3

Alexandria ALEX

Alex-ID: agm047857535 · Space group: P2_1/m (#11)

Basic Information

Formula
KCeTlTe3
Alex-ID
agm047857535
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
462.42
ų
Cell a
8.6064
Å
Cell b
4.6157
Å
Cell c
11.6601
Å
α angle
90.00
°
β angle
93.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCeTlTe3
K
2.00 · 16.7%
Ce
2.00 · 16.7%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.9901
eV/atom
Corrected total energy
-49.5361
eV
Raw total energy
-49.5361
eV

Electronic Structure

Indirect band gap
0.1940
eV
Direct band gap
0.1965
eV
DOS at Fermi level
1.5695
Total magnetisation
0.2560
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

K3Ce2TlTe6 CeTl2Te3

Computed at

2025-01-21 01:34:06

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: agm047857535).

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 agm047857535
data_agm047857535
_cell_length_a     8.60643
_cell_length_b     4.61570
_cell_length_c     11.66006
_cell_angle_alpha  90.00000
_cell_angle_beta   93.31841
_cell_angle_gamma  90.00000
_cell_volume       462.41560
_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 0.24290 0.75000 0.98619 1.00000
  K2 K 0.75710 0.25000 0.01381 1.00000
  Ce1 Ce 0.58463 0.75000 0.66854 1.00000
  Ce2 Ce 0.41537 0.25000 0.33146 1.00000
  Tl1 Tl 0.06305 0.25000 0.65734 1.00000
  Tl2 Tl 0.93695 0.75000 0.34266 1.00000
  Te1 Te 0.88853 0.75000 0.80802 1.00000
  Te2 Te 0.43340 0.25000 0.79995 1.00000
  Te3 Te 0.70423 0.25000 0.51154 1.00000
  Te4 Te 0.11147 0.25000 0.19198 1.00000
  Te5 Te 0.29577 0.75000 0.48846 1.00000
  Te6 Te 0.56660 0.75000 0.20005 1.00000
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