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Pu2H3

Alexandria ALEX

Alex-ID: agm003287779 · Space group: Ibam (#72)

Basic Information

Formula
Pu2H3
Alex-ID
agm003287779
Elements
2
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
95.10
ų
Cell a
3.4174
Å
Cell b
5.8307
Å
Cell c
5.8478
Å
α angle
119.90
°
β angle
106.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2H3
Pu
4.00 · 40.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3724
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-77.0999
eV
Raw total energy
-77.0999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
14.8155
Total magnetisation
0.5819
μB

Additional Information

Prototype ID

A2B3_812_spg72

Decomposition

Pu2H5 Pu

Computed at

2022-01-15 13:46:50.080813

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: agm003287779).

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 agm003287779
data_agm003287779
_cell_length_a     3.41735
_cell_length_b     5.83065
_cell_length_c     5.84778
_cell_angle_alpha  119.90316
_cell_angle_beta   106.98927
_cell_angle_gamma  90.00000
_cell_volume       95.09620
_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 0.16491 0.41148 0.32981 1.00000
  Pu2 Pu 0.83509 0.58852 0.67019 1.00000
  Pu3 Pu 0.33509 0.08167 0.67019 1.00000
  Pu4 Pu 0.66491 0.91833 0.32981 1.00000
  H1 H 0.75000 0.00000 0.00000 1.00000
  H2 H 0.25000 0.00000 0.00000 1.00000
  H3 H 0.95026 0.29668 0.90051 1.00000
  H4 H 0.54974 0.39617 0.09949 1.00000
  H5 H 0.45026 0.60383 0.90051 1.00000
  H6 H 0.04974 0.70332 0.09949 1.00000
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