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KPu(AlH3)2

Alexandria ALEX

Alex-ID: agm007707157 · Space group: C2/c (#15)

Basic Information

Formula
KPu(AlH3)2
Alex-ID
agm007707157
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
228.75
ų
Cell a
6.4513
Å
Cell b
6.4513
Å
Cell c
5.9613
Å
α angle
78.55
°
β angle
78.55
°
γ angle
103.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPu(AlH3)2
K
2.00 · 10.0%
Pu
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1664
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-88.3278
eV
Raw total energy
-88.3278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.6824
Total magnetisation
10.7575
μB

Additional Information

Prototype ID

ABC2D6_2165_spg15

Decomposition

PuAl3 KAlH4 PuH3

Computed at

2024-02-08 03:26:47

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: agm007707157).

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 agm007707157
data_agm007707157
_cell_length_a     6.45128
_cell_length_b     6.45128
_cell_length_c     5.96129
_cell_angle_alpha  78.54547
_cell_angle_beta   78.54547
_cell_angle_gamma  103.30049
_cell_volume       228.74664
_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 0.55452 0.44548 0.25000 1.00000
  K2 K 0.44548 0.55452 0.75000 1.00000
  Pu1 Pu 0.15533 0.84467 0.25000 1.00000
  Pu2 Pu 0.84467 0.15533 0.75000 1.00000
  Al1 Al 0.98278 0.65797 0.80705 1.00000
  Al2 Al 0.34203 0.01722 0.69295 1.00000
  Al3 Al 0.01722 0.34203 0.19295 1.00000
  Al4 Al 0.65797 0.98278 0.30705 1.00000
  H1 H 0.54339 0.10761 0.09801 1.00000
  H2 H 0.89239 0.45661 0.40199 1.00000
  H3 H 0.45661 0.89239 0.90199 1.00000
  H4 H 0.10761 0.54339 0.59801 1.00000
  H5 H 0.82621 0.87296 0.10194 1.00000
  H6 H 0.12704 0.17379 0.39806 1.00000
  H7 H 0.17379 0.12704 0.89806 1.00000
  H8 H 0.87296 0.82621 0.60194 1.00000
  H9 H 0.44515 0.75279 0.34025 1.00000
  H10 H 0.24721 0.55485 0.15975 1.00000
  H11 H 0.55485 0.24721 0.65975 1.00000
  H12 H 0.75279 0.44515 0.84025 1.00000
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