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K3Tb3CeTe8

Alexandria ALEX

Alex-ID: agm004700520 · Space group: R-3m (#166)

Basic Information

Formula
K3Tb3CeTe8
Alex-ID
agm004700520
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
581.31
ų
Cell a
8.9562
Å
Cell b
8.9560
Å
Cell c
9.8378
Å
α angle
117.09
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tb3CeTe8
K
3.00 · 20.0%
Tb
3.00 · 20.0%
Ce
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.3523
eV/atom
Corrected total energy
-68.5556
eV
Raw total energy
-68.5556
eV

Electronic Structure

Indirect band gap
0.3608
eV
Direct band gap
0.3608
eV
DOS at Fermi level
0.0166
Total magnetisation
0.0966
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

KTbTe2 CeTe2

Computed at

2023-02-08 16:42:27.615620

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: agm004700520).

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 agm004700520
data_agm004700520
_cell_length_a     8.95619
_cell_length_b     8.95602
_cell_length_c     9.83784
_cell_angle_alpha  117.08502
_cell_angle_beta   89.99970
_cell_angle_gamma  120.00117
_cell_volume       581.31035
_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
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26367 0.52735 0.29109 1.00000
  Te2 Te 0.73633 0.47265 0.70891 1.00000
  Te3 Te 0.76381 0.52761 0.29338 1.00000
  Te4 Te 0.23619 0.47239 0.70662 1.00000
  Te5 Te 0.76381 0.02950 0.29339 1.00000
  Te6 Te 0.23619 0.97050 0.70661 1.00000
  Te7 Te 0.26568 0.02950 0.29339 1.00000
  Te8 Te 0.73432 0.97050 0.70661 1.00000
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