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K2Pa3Te8

Alexandria ALEX

Alex-ID: agm005641623 · Space group: Cmmm (#65)

Basic Information

Formula
K2Pa3Te8
Alex-ID
agm005641623
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
494.76
ų
Cell a
5.1659
Å
Cell b
10.9305
Å
Cell c
10.3260
Å
α angle
121.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pa3Te8
K
2.00 · 15.4%
Pa
3.00 · 23.1%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.8517
eV/atom
Corrected total energy
-66.9059
eV
Raw total energy
-66.9059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.8417
Total magnetisation
1.0256
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

K3PaTe4 KPa2Te5 PaTe3

Computed at

2023-06-15 20:29:05.926798

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: agm005641623).

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 agm005641623
data_agm005641623
_cell_length_a     5.16587
_cell_length_b     10.93050
_cell_length_c     10.32595
_cell_angle_alpha  121.94504
_cell_angle_beta   89.99962
_cell_angle_gamma  90.00003
_cell_volume       494.75951
_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 0.25654 0.51287 1.00000
  K2 K 0.50001 0.74346 0.48713 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 1.00000 0.28333 0.99986 1.00000
  Pa3 Pa 0.00000 0.71667 0.00014 1.00000
  Te1 Te 0.00001 0.60746 0.21510 1.00000
  Te2 Te 0.99999 0.39254 0.78490 1.00000
  Te3 Te 1.00000 0.09921 0.19838 1.00000
  Te4 Te 0.00000 0.90079 0.80162 1.00000
  Te5 Te 0.50000 0.66049 0.79602 1.00000
  Te6 Te 0.50000 0.13535 0.79575 1.00000
  Te7 Te 0.50000 0.86465 0.20425 1.00000
  Te8 Te 0.50000 0.33951 0.20398 1.00000
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