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K6TeP2

Alexandria ALEX

Alex-ID: agm005525643 · Space group: P4/mnc (#128)

Basic Information

Formula
K6TeP2
Alex-ID
agm005525643
Elements
3
Sites
18
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
919.63
ų
Cell a
8.9506
Å
Cell b
8.9506
Å
Cell c
11.4792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6TeP2
P
4.00 · 22.2%
K
12.00 · 66.7%
Te
2.00 · 11.1%

Energy & Stability

Energy above hull
0.4460
eV/atom
Formation energy
-0.0947
eV/atom
Corrected total energy
-42.8541
eV
Raw total energy
-42.8541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1707
Total magnetisation
4.0227
μB

Additional Information

Prototype ID

AB2C6_406_spg128

Decomposition

K5P4 K2Te K

Computed at

2023-08-13 08:06:39

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: agm005525643).

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 agm005525643
data_agm005525643
_cell_length_a     8.95056
_cell_length_b     8.95056
_cell_length_c     11.47923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       919.63022
_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
  P1 P 0.00000 0.50000 0.25000 1.00000
  P2 P 0.50000 0.00000 0.25000 1.00000
  P3 P 0.00000 0.50000 0.75000 1.00000
  P4 P 0.50000 0.00000 0.75000 1.00000
  K1 K 0.00000 0.00000 0.27570 1.00000
  K2 K 0.50000 0.50000 0.22430 1.00000
  K3 K 0.00000 0.00000 0.72430 1.00000
  K4 K 0.50000 0.50000 0.77570 1.00000
  K5 K 0.34444 0.87738 0.00000 1.00000
  K6 K 0.65556 0.12262 0.00000 1.00000
  K7 K 0.12262 0.34444 0.00000 1.00000
  K8 K 0.87738 0.65556 0.00000 1.00000
  K9 K 0.15556 0.37738 0.50000 1.00000
  K10 K 0.84444 0.62262 0.50000 1.00000
  K11 K 0.37738 0.84444 0.50000 1.00000
  K12 K 0.62262 0.15556 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
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