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KLa2PuO8

Alexandria ALEX

Alex-ID: agm004906641 · Space group: P2/m (#10)

Basic Information

Formula
KLa2PuO8
Alex-ID
agm004906641
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
193.49
ų
Cell a
4.2722
Å
Cell b
5.4469
Å
Cell c
8.4046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa2PuO8
K
1.00 · 8.3%
La
2.00 · 16.7%
Pu
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-2.9909
eV/atom
Corrected total energy
-100.8452
eV
Raw total energy
-95.2269
eV

Electronic Structure

Indirect band gap
0.3436
eV
Direct band gap
0.3467
eV
DOS at Fermi level
0.2013
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_392_spg10

Decomposition

La6PuO12 KO4 KPuO4

Computed at

2023-01-03 14:05:41.751428

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: agm004906641).

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 agm004906641
data_agm004906641
_cell_length_a     4.27217
_cell_length_b     5.44689
_cell_length_c     8.40465
_cell_angle_alpha  89.99984
_cell_angle_beta   90.00008
_cell_angle_gamma  98.37703
_cell_volume       193.48967
_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 0.00000 0.00000 0.50000 1.00000
  La1 La 0.49999 0.50000 0.77790 1.00000
  La2 La 0.50001 0.50000 0.22210 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.05665 0.76727 0.18614 1.00000
  O2 O 0.57546 0.77701 1.00000 1.00000
  O3 O 0.94334 0.23270 0.18615 1.00000
  O4 O 0.94335 0.23273 0.81386 1.00000
  O5 O 0.42454 0.22299 0.00000 1.00000
  O6 O 0.05666 0.76730 0.81385 1.00000
  O7 O 0.46418 0.63193 0.50000 1.00000
  O8 O 0.53582 0.36807 0.50000 1.00000
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