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Pu(CuH4)3

Alexandria ALEX

Alex-ID: agm007307675 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Pu(CuH4)3
Alex-ID
agm007307675
Elements
3
Sites
32
Space group
R3m (#160)
Crystal system
trigonal
Volume
376.54
ų
Cell a
7.5499
Å
Cell b
7.5499
Å
Cell c
7.5499
Å
α angle
71.67
°
β angle
71.67
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CuH4)3
Pu
2.00 · 6.3%
Cu
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
0.0833
eV/atom
Corrected total energy
-128.7131
eV
Raw total energy
-128.7131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
15.3865
Total magnetisation
-9.9997
μB

Additional Information

Prototype ID

AB3C12_369_spg160

Decomposition

CuH4 Cu PuH3

Computed at

2024-02-08 05:43:50

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: agm007307675).

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 agm007307675
data_agm007307675
_cell_length_a     7.54988
_cell_length_b     7.54988
_cell_length_c     7.54988
_cell_angle_alpha  71.67404
_cell_angle_beta   71.67404
_cell_angle_gamma  71.67404
_cell_volume       376.54471
_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 0.02381 0.02381 0.02381 1.00000
  Pu2 Pu 0.52381 0.52381 0.52381 1.00000
  Cu1 Cu 0.28356 0.28258 0.57305 1.00000
  Cu2 Cu 0.78356 0.07305 0.78258 1.00000
  Cu3 Cu 0.07305 0.78258 0.78356 1.00000
  Cu4 Cu 0.57305 0.28356 0.28258 1.00000
  Cu5 Cu 0.28258 0.57305 0.28356 1.00000
  Cu6 Cu 0.78258 0.78356 0.07305 1.00000
  H1 H 0.95923 0.37470 0.86618 1.00000
  H2 H 0.69389 0.28814 0.68774 1.00000
  H3 H 0.87106 0.37530 0.95401 1.00000
  H4 H 0.01623 0.01471 0.67329 1.00000
  H5 H 0.51623 0.17329 0.51471 1.00000
  H6 H 0.37106 0.45401 0.87530 1.00000
  H7 H 0.19389 0.18774 0.78814 1.00000
  H8 H 0.95401 0.87106 0.37530 1.00000
  H9 H 0.45923 0.36618 0.87470 1.00000
  H10 H 0.28814 0.68774 0.69389 1.00000
  H11 H 0.17329 0.51471 0.51623 1.00000
  H12 H 0.87470 0.45923 0.36618 1.00000
  H13 H 0.87530 0.37106 0.45401 1.00000
  H14 H 0.37470 0.86618 0.95923 1.00000
  H15 H 0.67329 0.01623 0.01471 1.00000
  H16 H 0.78814 0.19389 0.18774 1.00000
  H17 H 0.18774 0.78814 0.19389 1.00000
  H18 H 0.45401 0.87530 0.37106 1.00000
  H19 H 0.36618 0.87470 0.45923 1.00000
  H20 H 0.01471 0.67329 0.01623 1.00000
  H21 H 0.51471 0.51623 0.17329 1.00000
  H22 H 0.86618 0.95923 0.37470 1.00000
  H23 H 0.68774 0.69389 0.28814 1.00000
  H24 H 0.37530 0.95401 0.87106 1.00000
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