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K2Pu(CuH4)3

Alexandria ALEX

Alex-ID: agm096740752 · Space group: R-3m (#166)

Basic Information

Formula
K2Pu(CuH4)3
Alex-ID
agm096740752
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.90
ų
Cell a
6.1177
Å
Cell b
6.1177
Å
Cell c
6.1151
Å
α angle
69.17
°
β angle
110.83
°
γ angle
110.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu(CuH4)3
K
2.00 · 11.1%
Pu
1.00 · 5.6%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-69.7850
eV
Raw total energy
-69.7850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
15.4490
Total magnetisation
5.6958
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

KH7 KCuH2 PuH3 Cu

Computed at

2025-05-26 12:12:45

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: agm096740752).

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 agm096740752
data_agm096740752
_cell_length_a     6.11774
_cell_length_b     6.11774
_cell_length_c     6.11512
_cell_angle_alpha  69.16785
_cell_angle_beta   110.83215
_cell_angle_gamma  110.85671
_cell_volume       192.89598
_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 0.38639 0.61306 0.61254 1.00000
  K2 K 0.61306 0.38639 0.38746 1.00000
  Pu1 Pu 0.00045 0.00045 0.00000 1.00000
  Cu1 Cu 0.00075 0.00075 0.50000 1.00000
  Cu2 Cu 0.00051 0.50060 0.00026 1.00000
  Cu3 Cu 0.50060 0.00051 0.99974 1.00000
  H1 H 0.12269 0.88143 0.39789 1.00000
  H2 H 0.88143 0.12269 0.60211 1.00000
  H3 H 0.12069 0.39836 0.87930 1.00000
  H4 H 0.88152 0.60239 0.12291 1.00000
  H5 H 0.60239 0.88152 0.87709 1.00000
  H6 H 0.39836 0.12069 0.12070 1.00000
  H7 H 0.25313 0.74815 0.07637 1.00000
  H8 H 0.74815 0.25313 0.92363 1.00000
  H9 H 0.25295 0.07750 0.74782 1.00000
  H10 H 0.74801 0.92271 0.25234 1.00000
  H11 H 0.92271 0.74801 0.74766 1.00000
  H12 H 0.07750 0.25295 0.25218 1.00000
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