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KPuTe3Pb

Alexandria ALEX

Alex-ID: agm005036751 · Space group: P2_1/m (#11)

Basic Information

Formula
KPuTe3Pb
Alex-ID
agm005036751
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
467.07
ų
Cell a
4.5391
Å
Cell b
9.6979
Å
Cell c
10.8691
Å
α angle
102.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuTe3Pb
K
2.00 · 16.7%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.8029
eV/atom
Corrected total energy
-66.7694
eV
Raw total energy
-66.7694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
25.2538
Total magnetisation
10.0027
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

KPuTe2 TePb

Computed at

2022-07-05 23:04:37.431510

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: agm005036751).

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 agm005036751
data_agm005036751
_cell_length_a     4.53910
_cell_length_b     9.69789
_cell_length_c     10.86911
_cell_angle_alpha  102.52527
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.06714
_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 0.75000 0.82342 0.79847 1.00000
  K2 K 0.25000 0.17658 0.20153 1.00000
  Pu1 Pu 0.25000 0.64335 0.15445 1.00000
  Pu2 Pu 0.75000 0.35665 0.84555 1.00000
  Te1 Te 0.25000 0.65196 0.44500 1.00000
  Te2 Te 0.75000 0.87600 0.17000 1.00000
  Te3 Te 0.75000 0.42252 0.13719 1.00000
  Te4 Te 0.75000 0.34804 0.55500 1.00000
  Te5 Te 0.25000 0.57748 0.86281 1.00000
  Te6 Te 0.25000 0.12400 0.83000 1.00000
  Pb1 Pb 0.25000 0.13933 0.55594 1.00000
  Pb2 Pb 0.75000 0.86067 0.44406 1.00000
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