Navigation

HEAS Data Platform · Materials Science Database

K4PaTe5

Alexandria ALEX

Alex-ID: agm006133751 · Space group: I4/mmm (#139)

Basic Information

Formula
K4PaTe5
Alex-ID
agm006133751
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
418.73
ų
Cell a
6.0611
Å
Cell b
8.8470
Å
Cell c
8.8470
Å
α angle
83.26
°
β angle
69.97
°
γ angle
69.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4PaTe5
K
4.00 · 40.0%
Pa
1.00 · 10.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.8537
eV/atom
Corrected total energy
-38.1530
eV
Raw total energy
-38.1530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_182_spg79

Decomposition

K3PaTe4 KTe

Computed at

2023-10-11 04:46:35

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: agm006133751).

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 agm006133751
data_agm006133751
_cell_length_a     6.06109
_cell_length_b     8.84698
_cell_length_c     8.84699
_cell_angle_alpha  83.26132
_cell_angle_beta   69.96763
_cell_angle_gamma  69.96763
_cell_volume       418.73004
_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 0.77815 0.72082 0.72085 1.00000
  K2 K 0.49900 0.27915 0.72082 1.00000
  K3 K 0.49898 0.72085 0.27918 1.00000
  K4 K 0.21982 0.27918 0.27915 1.00000
  Pa1 Pa 0.99896 0.00000 0.00000 1.00000
  Te1 Te 0.17956 0.63882 0.99998 1.00000
  Te2 Te 0.17954 0.00002 0.63882 1.00000
  Te3 Te 0.81838 0.99998 0.36118 1.00000
  Te4 Te 0.81836 0.36118 0.00002 1.00000
  Te5 Te 0.49895 0.00000 0.00000 1.00000
Get direct link