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K(TeP)3

Alexandria ALEX

Alex-ID: agm005517439 · Space group: P6_3/m (#176)

Basic Information

Formula
K(TeP)3
Alex-ID
agm005517439
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
406.65
ų
Cell a
9.8947
Å
Cell b
9.8948
Å
Cell c
4.7959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(TeP)3
P
6.00 · 42.9%
K
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4619
eV/atom
Formation energy
0.1965
eV/atom
Corrected total energy
-50.7629
eV
Raw total energy
-50.7629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.0511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_376_spg176

Decomposition

K2Te5 P Te

Computed at

2023-06-18 22:30:33

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: agm005517439).

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 agm005517439
data_agm005517439
_cell_length_a     9.89466
_cell_length_b     9.89475
_cell_length_c     4.79593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99619
_cell_volume       406.65490
_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 0.19909 0.21021 0.25000 1.00000
  P2 P 0.78986 0.98893 0.25000 1.00000
  P3 P 0.01128 0.80085 0.25000 1.00000
  P4 P 0.80091 0.78979 0.75000 1.00000
  P5 P 0.21014 0.01107 0.75000 1.00000
  P6 P 0.98872 0.19915 0.75000 1.00000
  K1 K 0.33338 0.66660 0.25000 1.00000
  K2 K 0.66662 0.33340 0.75000 1.00000
  Te1 Te 0.93768 0.29740 0.25000 1.00000
  Te2 Te 0.70277 0.64050 0.25000 1.00000
  Te3 Te 0.35955 0.06226 0.25000 1.00000
  Te4 Te 0.06232 0.70260 0.75000 1.00000
  Te5 Te 0.29723 0.35950 0.75000 1.00000
  Te6 Te 0.64045 0.93774 0.75000 1.00000
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