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PuCuH4

Alexandria ALEX

Alex-ID: agm006706705 · Space group: Ama2 (#40)

Basic Information

Formula
PuCuH4
Alex-ID
agm006706705
Elements
3
Sites
12
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
106.99
ų
Cell a
6.0642
Å
Cell b
6.0642
Å
Cell c
4.5573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCuH4
Pu
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.2879
eV/atom
Corrected total energy
-66.3559
eV
Raw total energy
-66.3559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
20.0942
Total magnetisation
10.3338
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

CuH4 Cu PuH3

Computed at

2024-08-14 01:14:49.440142

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: agm006706705).

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 agm006706705
data_agm006706705
_cell_length_a     6.06418
_cell_length_b     6.06418
_cell_length_c     4.55728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.32752
_cell_volume       106.98954
_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
  Pu1 Pu 0.18599 0.91162 0.75000 1.00000
  Pu2 Pu 0.91162 0.18599 0.25000 1.00000
  Cu1 Cu 0.47730 0.64633 0.75000 1.00000
  Cu2 Cu 0.64633 0.47730 0.25000 1.00000
  H1 H 0.34253 0.72608 0.48277 1.00000
  H2 H 0.72608 0.34253 0.98277 1.00000
  H3 H 0.34253 0.72608 0.01723 1.00000
  H4 H 0.72608 0.34253 0.51723 1.00000
  H5 H 0.02940 0.88996 0.25000 1.00000
  H6 H 0.88996 0.02940 0.75000 1.00000
  H7 H 0.36100 0.36100 0.50000 1.00000
  H8 H 0.36100 0.36100 0.00000 1.00000
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