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K3Er3ThTe8

Alexandria ALEX

Alex-ID: agm004700524 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Er3ThTe8
Alex-ID
agm004700524
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
573.85
ų
Cell a
8.9016
Å
Cell b
8.9018
Å
Cell c
9.8145
Å
α angle
116.96
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Er3ThTe8
K
3.00 · 20.0%
Er
3.00 · 20.0%
Th
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.3470
eV/atom
Corrected total energy
-69.7559
eV
Raw total energy
-69.7559
eV

Electronic Structure

Indirect band gap
1.3472
eV
Direct band gap
1.3472
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

K2Er2ThTe6 KErTe2

Computed at

2023-02-08 17:21:06.191017

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: agm004700524).

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 agm004700524
data_agm004700524
_cell_length_a     8.90161
_cell_length_b     8.90180
_cell_length_c     9.81448
_cell_angle_alpha  116.95920
_cell_angle_beta   90.00362
_cell_angle_gamma  119.99867
_cell_volume       573.84793
_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 0.50000 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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26481 0.52962 0.29449 1.00000
  Te2 Te 0.73519 0.47038 0.70551 1.00000
  Te3 Te 0.76002 0.52003 0.29164 1.00000
  Te4 Te 0.23998 0.47997 0.70836 1.00000
  Te5 Te 0.76004 0.03156 0.29166 1.00000
  Te6 Te 0.23996 0.96844 0.70834 1.00000
  Te7 Te 0.27153 0.03156 0.29165 1.00000
  Te8 Te 0.72847 0.96844 0.70835 1.00000
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