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Pu5In5H2

Alexandria ALEX

Alex-ID: agm006354029 · Space group: C2/m (#12)

Basic Information

Formula
Pu5In5H2
Alex-ID
agm006354029
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.88
ų
Cell a
5.7056
Å
Cell b
5.7056
Å
Cell c
11.8175
Å
α angle
85.88
°
β angle
85.88
°
γ angle
44.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5In5H2
Pu
5.00 · 41.7%
In
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.1455
eV/atom
Corrected total energy
-93.7337
eV
Raw total energy
-93.7337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
43.3909
Total magnetisation
-17.6548
μB

Additional Information

Prototype ID

A2B5C5_25_spg12

Decomposition

Pu2H5 PuIn PuIn3

Computed at

2024-02-24 00:25:36

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: agm006354029).

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 agm006354029
data_agm006354029
_cell_length_a     5.70556
_cell_length_b     5.70556
_cell_length_c     11.81747
_cell_angle_alpha  85.87634
_cell_angle_beta   85.87634
_cell_angle_gamma  44.30231
_cell_volume       267.87960
_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 0.10819 0.10819 0.30118 1.00000
  Pu2 Pu 0.61248 0.61248 0.78962 1.00000
  Pu3 Pu 0.38752 0.38752 0.21038 1.00000
  Pu4 Pu 0.89181 0.89181 0.69882 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.69499 0.69499 0.09001 1.00000
  In3 In 0.80504 0.80504 0.41555 1.00000
  In4 In 0.19496 0.19496 0.58445 1.00000
  In5 In 0.30501 0.30501 0.90999 1.00000
  H1 H 0.04690 0.04690 0.81413 1.00000
  H2 H 0.95310 0.95310 0.18587 1.00000
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