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Pu2ReH7

Alexandria ALEX

Alex-ID: agm006206702 · Space group: R-3m (#166)

Basic Information

Formula
Pu2ReH7
Alex-ID
agm006206702
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.87
ų
Cell a
4.8170
Å
Cell b
4.8167
Å
Cell c
7.2103
Å
α angle
109.30
°
β angle
70.64
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2ReH7
H
7.00 · 70.0%
Pu
2.00 · 20.0%
Re
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.2668
eV/atom
Corrected total energy
-66.4583
eV
Raw total energy
-66.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.8998
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C7_796_spg12

Decomposition

Re8H H2 PuH3

Computed at

2024-02-01 11:55:29

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: agm006206702).

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 agm006206702
data_agm006206702
_cell_length_a     4.81698
_cell_length_b     4.81672
_cell_length_c     7.21027
_cell_angle_alpha  109.29571
_cell_angle_beta   70.63506
_cell_angle_gamma  120.01143
_cell_volume       133.86507
_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
  H1 H 0.09402 0.75328 0.15371 1.00000
  H2 H 0.85251 0.95833 0.83989 1.00000
  H3 H 0.37119 0.47698 0.83986 1.00000
  H4 H 0.09396 0.23459 0.15386 1.00000
  H5 H 0.47318 0.85538 0.49688 1.00000
  H6 H 0.57525 0.23453 0.15373 1.00000
  H7 H 0.85259 0.47691 0.83970 1.00000
  Pu1 Pu 0.36611 0.96349 0.81755 1.00000
  Pu2 Pu 0.58036 0.74810 0.17616 1.00000
  Re1 Re 0.97323 0.35580 0.99683 1.00000
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