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K3PaTe6

Alexandria ALEX

Alex-ID: agm006065664 · Space group: R-3m (#166)

Basic Information

Formula
K3PaTe6
Alex-ID
agm006065664
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.59
ų
Cell a
5.9359
Å
Cell b
9.3740
Å
Cell c
9.3740
Å
α angle
115.67
°
β angle
102.19
°
γ angle
102.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PaTe6
K
3.00 · 30.0%
Pa
1.00 · 10.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2638
eV/atom
Formation energy
-0.5834
eV/atom
Corrected total energy
-37.4892
eV
Raw total energy
-37.4892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.7385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1105_spg160

Decomposition

K3PaTe4 K2Te5 PaTe3

Computed at

2023-09-15 19:41:06

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: agm006065664).

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 agm006065664
data_agm006065664
_cell_length_a     5.93592
_cell_length_b     9.37396
_cell_length_c     9.37396
_cell_angle_alpha  115.66882
_cell_angle_beta   102.18556
_cell_angle_gamma  102.18557
_cell_volume       431.58936
_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 0.31653 0.50082 1.00000 1.00000
  K2 K 0.31653 0.00000 0.50082 1.00000
  K3 K 0.81571 0.49918 0.49918 1.00000
  Pa1 Pa 0.31677 0.00000 0.00000 1.00000
  Te1 Te 0.93481 0.00000 0.73458 1.00000
  Te2 Te 0.93481 0.73458 0.00000 1.00000
  Te3 Te 0.69729 0.00000 0.26627 1.00000
  Te4 Te 0.69729 0.26627 0.00000 1.00000
  Te5 Te 0.43102 0.73373 0.73373 1.00000
  Te6 Te 0.20023 0.26542 0.26542 1.00000
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