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Pu2In2H7

Alexandria ALEX

Alex-ID: agm006366268 · Space group: Cmmm (#65)

Basic Information

Formula
Pu2In2H7
Alex-ID
agm006366268
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
132.22
ų
Cell a
4.6724
Å
Cell b
5.3244
Å
Cell c
5.3244
Å
α angle
86.53
°
β angle
89.96
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2In2H7
H
7.00 · 63.6%
In
2.00 · 18.2%
Pu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2547
eV/atom
Formation energy
-0.1004
eV/atom
Corrected total energy
-57.9860
eV
Raw total energy
-57.9860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.5778
Total magnetisation
10.8328
μB

Additional Information

Prototype ID

A2B2C7_1117_spg8

Decomposition

InH2 In PuH3

Computed at

2023-12-31 22:28:24

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: agm006366268).

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 agm006366268
data_agm006366268
_cell_length_a     4.67243
_cell_length_b     5.32440
_cell_length_c     5.32440
_cell_angle_alpha  86.52876
_cell_angle_beta   89.96044
_cell_angle_gamma  89.96041
_cell_volume       132.21664
_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 0.75915 0.00001 0.50006 1.00000
  H2 H 0.24085 0.49994 0.99999 1.00000
  H3 H 0.24085 0.99999 0.49994 1.00000
  H4 H 0.75915 0.50006 0.00001 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.22862 0.50020 0.50020 1.00000
  H7 H 0.77138 0.49980 0.49980 1.00000
  In1 In 1.00000 0.21886 0.78114 1.00000
  In2 In 0.00000 0.78114 0.21886 1.00000
  Pu1 Pu 0.49999 0.26845 0.26845 1.00000
  Pu2 Pu 0.50001 0.73155 0.73155 1.00000
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