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K4Pa3ZnTe8

Alexandria ALEX

Alex-ID: agm004731433 · Space group: R-3m (#166)

Basic Information

Formula
K4Pa3ZnTe8
Alex-ID
agm004731433
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
576.41
ų
Cell a
9.0044
Å
Cell b
9.7154
Å
Cell c
9.0058
Å
α angle
117.61
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pa3ZnTe8
K
4.00 · 25.0%
Pa
3.00 · 18.8%
Zn
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.8496
eV/atom
Corrected total energy
-72.9093
eV
Raw total energy
-72.9093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
21.2024
Total magnetisation
4.2613
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

K2PaTe3 K2Pa2Te5 K3PaTe4 Pa2Zn17

Computed at

2023-02-04 16:37:26.186893

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: agm004731433).

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 agm004731433
data_agm004731433
_cell_length_a     9.00437
_cell_length_b     9.71543
_cell_length_c     9.00579
_cell_angle_alpha  117.61040
_cell_angle_beta   119.99481
_cell_angle_gamma  90.00000
_cell_volume       576.40806
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.23119 0.70220 0.97102 1.00000
  Te2 Te 0.23129 0.70230 0.46259 1.00000
  Te3 Te 0.26171 0.28513 0.52342 1.00000
  Te4 Te 0.73983 0.70220 0.97102 1.00000
  Te5 Te 0.26017 0.29780 0.02898 1.00000
  Te6 Te 0.73829 0.71487 0.47658 1.00000
  Te7 Te 0.76871 0.29770 0.53741 1.00000
  Te8 Te 0.76881 0.29780 0.02898 1.00000
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