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K3(PaTe3)2

Alexandria ALEX

Alex-ID: agm033367642 · Space group: C2/m (#12)

Basic Information

Formula
K3(PaTe3)2
Alex-ID
agm033367642
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.33
ų
Cell a
8.0633
Å
Cell b
8.0633
Å
Cell c
8.6316
Å
α angle
82.08
°
β angle
97.92
°
γ angle
58.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(PaTe3)2
K
3.00 · 27.3%
Pa
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.9975
eV/atom
Corrected total energy
-52.1267
eV
Raw total energy
-52.1267
eV

Electronic Structure

Indirect band gap
0.0290
eV
Direct band gap
0.0308
eV
DOS at Fermi level
6.7592
Total magnetisation
1.0514
μB

Additional Information

Prototype ID

A2B3C6_768_spg12

Decomposition

K2Pa2Te5 K3PaTe4 KPa2Te5

Computed at

2025-01-18 09:37:44

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: agm033367642).

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 agm033367642
data_agm033367642
_cell_length_a     8.06329
_cell_length_b     8.06329
_cell_length_c     8.63156
_cell_angle_alpha  82.07538
_cell_angle_beta   97.92462
_cell_angle_gamma  58.73159
_cell_volume       460.33014
_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 0.84571 0.84571 0.00000 1.00000
  K2 K 0.15429 0.15429 0.00000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33512 0.33512 0.50000 1.00000
  Pa2 Pa 0.66488 0.66488 0.50000 1.00000
  Te1 Te 0.31650 0.68350 0.28397 1.00000
  Te2 Te 0.56247 0.06038 0.28998 1.00000
  Te3 Te 0.68350 0.31650 0.71603 1.00000
  Te4 Te 0.93962 0.43753 0.28998 1.00000
  Te5 Te 0.43753 0.93962 0.71002 1.00000
  Te6 Te 0.06038 0.56247 0.71002 1.00000
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