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K3Tb3HoTe8

Alexandria ALEX

Alex-ID: agm004700577 · Space group: R-3m (#166)

Basic Information

Formula
K3Tb3HoTe8
Alex-ID
agm004700577
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
571.61
ų
Cell a
8.8016
Å
Cell b
8.8063
Å
Cell c
9.9182
Å
α angle
116.37
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tb3HoTe8
K
3.00 · 20.0%
Tb
3.00 · 20.0%
Ho
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.3215
eV/atom
Corrected total energy
-66.7373
eV
Raw total energy
-66.7373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

K3Tb2HoTe6 TbTe3 KTbTe2 Ho2Te3

Computed at

2023-02-08 16:54:39.948738

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: agm004700577).

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 agm004700577
data_agm004700577
_cell_length_a     8.80164
_cell_length_b     8.80630
_cell_length_c     9.91820
_cell_angle_alpha  116.37290
_cell_angle_beta   89.99966
_cell_angle_gamma  119.98828
_cell_volume       571.60539
_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
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26331 0.52662 0.29004 1.00000
  Te2 Te 0.73669 0.47338 0.70996 1.00000
  Te3 Te 0.76404 0.52807 0.29211 1.00000
  Te4 Te 0.23596 0.47193 0.70789 1.00000
  Te5 Te 0.76399 0.02790 0.29208 1.00000
  Te6 Te 0.23601 0.97210 0.70792 1.00000
  Te7 Te 0.26389 0.02788 0.29208 1.00000
  Te8 Te 0.73611 0.97212 0.70792 1.00000
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