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Pu5(FeH)2

Alexandria ALEX

Alex-ID: agm007237244 · Space group: Imma (#74)

Basic Information

Formula
Pu5(FeH)2
Alex-ID
agm007237244
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
317.85
ų
Cell a
9.0573
Å
Cell b
9.0573
Å
Cell c
9.0573
Å
α angle
138.31
°
β angle
139.49
°
γ angle
59.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(FeH)2
Pu
10.00 · 55.6%
Fe
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2212
eV/atom
Formation energy
0.0494
eV/atom
Corrected total energy
-189.2395
eV
Raw total energy
-189.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
64.7485
Total magnetisation
4.3400
μB

Additional Information

Prototype ID

A2B2C5_630_spg9

Decomposition

Pu2H5 PuFe2 Pu

Computed at

2024-03-05 16:51:32.014403

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: agm007237244).

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 agm007237244
data_agm007237244
_cell_length_a     9.05733
_cell_length_b     9.05733
_cell_length_c     9.05733
_cell_angle_alpha  138.31049
_cell_angle_beta   139.48642
_cell_angle_gamma  59.53499
_cell_volume       317.84691
_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 0.71855 0.26431 0.95410 1.00000
  Pu2 Pu 0.68979 0.73569 0.45424 1.00000
  Pu3 Pu 0.21855 0.26445 0.45424 1.00000
  Pu4 Pu 0.18979 0.73555 0.95410 1.00000
  Pu5 Pu 0.11121 0.07672 0.87372 1.00000
  Pu6 Pu 0.79701 0.92328 0.03450 1.00000
  Pu7 Pu 0.61121 0.73749 0.03450 1.00000
  Pu8 Pu 0.29701 0.26251 0.87372 1.00000
  Pu9 Pu 0.70404 0.32809 0.53213 1.00000
  Pu10 Pu 0.20404 0.67191 0.37595 1.00000
  Fe1 Fe 0.55715 0.12268 0.47379 1.00000
  Fe2 Fe 0.35111 0.87732 0.43447 1.00000
  Fe3 Fe 0.05715 0.58336 0.43447 1.00000
  Fe4 Fe 0.85111 0.41664 0.47379 1.00000
  H1 H 0.95409 0.00000 0.95409 1.00000
  H2 H 0.45409 0.50000 0.95409 1.00000
  H3 H 0.45418 0.00010 0.95427 1.00000
  H4 H 0.95418 0.99990 0.45408 1.00000
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