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K3ErTh3Te8

Alexandria ALEX

Alex-ID: agm004700525 · Space group: R-3m (#166)

Basic Information

Formula
K3ErTh3Te8
Alex-ID
agm004700525
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
587.28
ų
Cell a
8.9037
Å
Cell b
8.8998
Å
Cell c
9.9817
Å
α angle
116.46
°
β angle
90.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3ErTh3Te8
K
3.00 · 20.0%
Er
1.00 · 6.7%
Th
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-1.2326
eV/atom
Corrected total energy
-73.7587
eV
Raw total energy
-73.7587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
8.9746
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

KErTe2 K2ThTe3 Th7Te12 ThTe

Computed at

2023-02-08 17:27:26.094606

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: agm004700525).

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 agm004700525
data_agm004700525
_cell_length_a     8.90370
_cell_length_b     8.89982
_cell_length_c     9.98174
_cell_angle_alpha  116.46057
_cell_angle_beta   90.00935
_cell_angle_gamma  120.00695
_cell_volume       587.27808
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.25962 0.51930 0.27910 1.00000
  Te2 Te 0.74038 0.48070 0.72090 1.00000
  Te3 Te 0.76574 0.53141 0.28886 1.00000
  Te4 Te 0.23426 0.46859 0.71114 1.00000
  Te5 Te 0.76578 0.02301 0.28885 1.00000
  Te6 Te 0.23422 0.97699 0.71115 1.00000
  Te7 Te 0.25722 0.02296 0.28884 1.00000
  Te8 Te 0.74278 0.97704 0.71116 1.00000
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