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K3TbEr3Te8

Alexandria ALEX

Alex-ID: agm004700534 · Space group: R-3m (#166)

Basic Information

Formula
K3TbEr3Te8
Alex-ID
agm004700534
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
562.28
ų
Cell a
8.7379
Å
Cell b
8.7433
Å
Cell c
9.8843
Å
α angle
116.26
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TbEr3Te8
K
3.00 · 20.0%
Tb
1.00 · 6.7%
Er
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-1.3118
eV/atom
Corrected total energy
-66.4371
eV
Raw total energy
-66.4371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

K4TbEr3Te8 KErTe2 TbTe3 Er2Te3

Computed at

2023-02-08 17:12:32.098423

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: agm004700534).

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 agm004700534
data_agm004700534
_cell_length_a     8.73793
_cell_length_b     8.74329
_cell_length_c     9.88425
_cell_angle_alpha  116.26167
_cell_angle_beta   89.99949
_cell_angle_gamma  119.98625
_cell_volume       562.27806
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26423 0.52848 0.29279 1.00000
  Te2 Te 0.73577 0.47152 0.70721 1.00000
  Te3 Te 0.76140 0.52277 0.29211 1.00000
  Te4 Te 0.23860 0.47723 0.70789 1.00000
  Te5 Te 0.76130 0.03053 0.29205 1.00000
  Te6 Te 0.23870 0.96947 0.70795 1.00000
  Te7 Te 0.26919 0.03050 0.29206 1.00000
  Te8 Te 0.73081 0.96950 0.70794 1.00000
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