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Pu2(FeH3)3

Alexandria ALEX

Alex-ID: agm006206997 · Space group: C2 (#5)

Basic Information

Formula
Pu2(FeH3)3
Alex-ID
agm006206997
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
115.63
ų
Cell a
6.6405
Å
Cell b
4.4182
Å
Cell c
5.1402
Å
α angle
90.07
°
β angle
123.29
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2(FeH3)3
Pu
2.00 · 14.3%
Fe
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1884
eV/atom
Formation energy
-0.1354
eV/atom
Corrected total energy
-85.1055
eV
Raw total energy
-85.1055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.6567
Total magnetisation
7.9539
μB

Additional Information

Prototype ID

A2B3C9_685_spg12

Decomposition

PuFeH5 Fe PuH3

Computed at

2024-02-01 23:24:27

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: agm006206997).

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 agm006206997
data_agm006206997
_cell_length_a     6.64055
_cell_length_b     4.41817
_cell_length_c     5.14020
_cell_angle_alpha  90.07247
_cell_angle_beta   123.29322
_cell_angle_gamma  109.39792
_cell_volume       115.63325
_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 0.31312 0.66839 0.53731 1.00000
  Pu2 Pu 0.68673 0.35509 0.46246 1.00000
  Fe1 Fe 0.26661 0.64066 0.98885 1.00000
  Fe2 Fe 1.00000 0.02382 0.00005 1.00000
  Fe3 Fe 0.73314 0.37419 0.01079 1.00000
  H1 H 0.92638 0.76621 0.20455 1.00000
  H2 H 0.89311 0.13423 0.20366 1.00000
  H3 H 0.49385 0.00876 0.99854 1.00000
  H4 H 0.07364 0.83959 0.79530 1.00000
  H5 H 0.72351 0.87545 0.64020 1.00000
  H6 H 0.27643 0.15158 0.35997 1.00000
  H7 H 0.10768 0.24020 0.79725 1.00000
  H8 H 0.99990 0.40697 0.99977 1.00000
  H9 H 0.50590 0.51485 0.00129 1.00000
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