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K3TbCe3Te8

Alexandria ALEX

Alex-ID: agm004700519 · Space group: R-3m (#166)

Basic Information

Formula
K3TbCe3Te8
Alex-ID
agm004700519
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
600.53
ų
Cell a
9.1189
Å
Cell b
9.1188
Å
Cell c
9.8626
Å
α angle
117.54
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TbCe3Te8
K
3.00 · 20.0%
Tb
1.00 · 6.7%
Ce
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.3374
eV/atom
Corrected total energy
-70.9354
eV
Raw total energy
-70.9354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.5212
Total magnetisation
2.0070
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

K3(CeTe2)4 KTbTe2 CeTe2

Computed at

2023-02-08 17:15:34.243323

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: agm004700519).

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 agm004700519
data_agm004700519
_cell_length_a     9.11889
_cell_length_b     9.11885
_cell_length_c     9.86257
_cell_angle_alpha  117.54123
_cell_angle_beta   89.99978
_cell_angle_gamma  120.00023
_cell_volume       600.52928
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26232 0.52464 0.28701 1.00000
  Te2 Te 0.73768 0.47536 0.71299 1.00000
  Te3 Te 0.76551 0.53101 0.29288 1.00000
  Te4 Te 0.23449 0.46899 0.70712 1.00000
  Te5 Te 0.76552 0.02732 0.29289 1.00000
  Te6 Te 0.23448 0.97268 0.70711 1.00000
  Te7 Te 0.26180 0.02732 0.29289 1.00000
  Te8 Te 0.73820 0.97268 0.70711 1.00000
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