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PuReH4

Alexandria ALEX

Alex-ID: agm007370052 · Space group: C2/m (#12)

Basic Information

Formula
PuReH4
Alex-ID
agm007370052
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.48
ų
Cell a
4.8496
Å
Cell b
4.8496
Å
Cell c
6.4487
Å
α angle
73.08
°
β angle
73.08
°
γ angle
50.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuReH4
Pu
2.00 · 16.7%
Re
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
-0.1054
eV/atom
Corrected total energy
-80.7425
eV
Raw total energy
-80.7425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
12.5543
Total magnetisation
-8.3753
μB

Additional Information

Prototype ID

ABC4_532_spg12

Decomposition

Re8H H2 PuH3

Computed at

2024-05-29 06:32:11.689519

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: agm007370052).

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 agm007370052
data_agm007370052
_cell_length_a     4.84964
_cell_length_b     4.84964
_cell_length_c     6.44866
_cell_angle_alpha  73.08089
_cell_angle_beta   73.08089
_cell_angle_gamma  50.93723
_cell_volume       111.47595
_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 0.75006 0.24994 0.25000 1.00000
  Pu2 Pu 0.24994 0.75006 0.75000 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  H1 H 0.24999 0.25007 0.24997 1.00000
  H2 H 0.74993 0.75001 0.25003 1.00000
  H3 H 0.75001 0.74993 0.75003 1.00000
  H4 H 0.25007 0.24999 0.74997 1.00000
  H5 H 0.71290 0.21303 0.91921 1.00000
  H6 H 0.78697 0.28710 0.58079 1.00000
  H7 H 0.28710 0.78697 0.08079 1.00000
  H8 H 0.21303 0.71290 0.41921 1.00000
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