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KPu

Alexandria ALEX

Alex-ID: agm005223213 · Space group: R-3 (#148)

Basic Information

Formula
KPu
Alex-ID
agm005223213
Elements
2
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
531.75
ų
Cell a
8.4580
Å
Cell b
8.4580
Å
Cell c
8.4580
Å
α angle
104.76
°
β angle
104.76
°
γ angle
104.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPu
K
6.00 · 50.0%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8589
eV/atom
Formation energy
0.8589
eV/atom
Corrected total energy
-82.2984
eV
Raw total energy
-82.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.5654
Total magnetisation
43.7114
μB

Additional Information

Prototype ID

AB_3382_spg148

Decomposition

Pu K

Computed at

2023-04-21 16:11:10.498777

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: agm005223213).

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 agm005223213
data_agm005223213
_cell_length_a     8.45798
_cell_length_b     8.45798
_cell_length_c     8.45798
_cell_angle_alpha  104.75530
_cell_angle_beta   104.75530
_cell_angle_gamma  104.75530
_cell_volume       531.75093
_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 0.54778 0.56611 0.84639 1.00000
  K2 K 0.56611 0.84639 0.54778 1.00000
  K3 K 0.84639 0.54778 0.56611 1.00000
  K4 K 0.45222 0.43389 0.15361 1.00000
  K5 K 0.43389 0.15361 0.45222 1.00000
  K6 K 0.15361 0.45222 0.43389 1.00000
  Pu1 Pu 0.87885 0.30434 0.97057 1.00000
  Pu2 Pu 0.30434 0.97057 0.87885 1.00000
  Pu3 Pu 0.97057 0.87885 0.30434 1.00000
  Pu4 Pu 0.12115 0.69566 0.02943 1.00000
  Pu5 Pu 0.69566 0.02943 0.12115 1.00000
  Pu6 Pu 0.02943 0.12115 0.69566 1.00000
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