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K2UTe4Pb

Alexandria ALEX

Alex-ID: agm045992680 · Space group: Imma (#74)

Basic Information

Formula
K2UTe4Pb
Alex-ID
agm045992680
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
603.76
ų
Cell a
9.4846
Å
Cell b
9.4846
Å
Cell c
9.4846
Å
α angle
121.22
°
β angle
118.59
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UTe4Pb
K
4.00 · 25.0%
U
2.00 · 12.5%
Te
8.00 · 50.0%
Pb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.7990
eV/atom
Corrected total energy
-72.3187
eV
Raw total energy
-72.3187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.9978
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

K3U(Te3Pb)2 K3U2Te6Pb

Computed at

2025-01-21 00:47:04

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: agm045992680).

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 agm045992680
data_agm045992680
_cell_length_a     9.48457
_cell_length_b     9.48457
_cell_length_c     9.48457
_cell_angle_alpha  121.22271
_cell_angle_beta   118.59044
_cell_angle_gamma  90.17696
_cell_volume       603.75869
_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 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.00000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.22133 0.75628 0.46505 1.00000
  Te2 Te 0.79123 0.75628 0.03495 1.00000
  Te3 Te 0.20877 0.24372 0.96505 1.00000
  Te4 Te 0.77867 0.24372 0.53495 1.00000
  Te5 Te 0.22747 0.21404 0.48657 1.00000
  Te6 Te 0.22747 0.74090 0.01343 1.00000
  Te7 Te 0.77253 0.25910 0.98657 1.00000
  Te8 Te 0.77253 0.78596 0.51343 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
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