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K4UPa3Te8

Alexandria ALEX

Alex-ID: agm004734026 · Space group: R-3m (#166)

Basic Information

Formula
K4UPa3Te8
Alex-ID
agm004734026
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
572.75
ų
Cell a
8.8211
Å
Cell b
9.9088
Å
Cell c
8.8214
Å
α angle
116.44
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4UPa3Te8
K
4.00 · 25.0%
U
1.00 · 6.3%
Pa
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.9063
eV/atom
Corrected total energy
-83.8280
eV
Raw total energy
-83.8280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
19.3459
Total magnetisation
8.9473
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

K2PaTe3 U2Te K2Pa2Te5 Pa7Te

Computed at

2023-02-04 13:35:17.062688

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: agm004734026).

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 agm004734026
data_agm004734026
_cell_length_a     8.82107
_cell_length_b     9.90875
_cell_length_c     8.82139
_cell_angle_alpha  116.43812
_cell_angle_beta   119.99882
_cell_angle_gamma  90.00000
_cell_volume       572.74712
_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
  U1 U 0.00000 0.50000 0.00000 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
  Te1 Te 0.23926 0.71554 0.97630 1.00000
  Te2 Te 0.23926 0.71554 0.47852 1.00000
  Te3 Te 0.26113 0.28342 0.52227 1.00000
  Te4 Te 0.73704 0.71554 0.97630 1.00000
  Te5 Te 0.26296 0.28446 0.02370 1.00000
  Te6 Te 0.73887 0.71658 0.47773 1.00000
  Te7 Te 0.76074 0.28446 0.52148 1.00000
  Te8 Te 0.76074 0.28446 0.02370 1.00000
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