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Pu(AsH2)4

Alexandria ALEX

Alex-ID: agm098190852 · Space group: P1 (#1)

Basic Information

Formula
Pu(AsH2)4
Alex-ID
agm098190852
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.98
ų
Cell a
5.2810
Å
Cell b
6.8212
Å
Cell c
7.3902
Å
α angle
133.83
°
β angle
91.00
°
γ angle
88.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AsH2)4
Pu
1.00 · 7.7%
As
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-60.4029
eV
Raw total energy
-60.4029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.4474
Total magnetisation
-5.2144
μB

Additional Information

Prototype ID

AB4C8_284_spg2

Decomposition

AsH9 PuAs2 AsH

Computed at

2025-06-21 19:52:58

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: agm098190852).

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 agm098190852
data_agm098190852
_cell_length_a     5.28098
_cell_length_b     6.82116
_cell_length_c     7.39016
_cell_angle_alpha  133.83493
_cell_angle_beta   90.99833
_cell_angle_gamma  88.71092
_cell_volume       191.97914
_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 0.49960 0.98337 0.88239 1.00000
  As1 As 0.99970 0.14910 0.19190 1.00000
  As2 As 0.00205 0.58564 0.66665 1.00000
  As3 As 0.00097 0.33520 0.00875 1.00000
  As4 As 0.99657 0.85786 0.57154 1.00000
  H1 H 0.42879 0.45602 0.28301 1.00000
  H2 H 0.42636 0.54986 0.71561 1.00000
  H3 H 0.57856 0.91170 0.15683 1.00000
  H4 H 0.56659 0.12711 0.66640 1.00000
  H5 H 0.43028 0.91647 0.15933 1.00000
  H6 H 0.41994 0.14654 0.68241 1.00000
  H7 H 0.56958 0.43188 0.29921 1.00000
  H8 H 0.58101 0.54924 0.71598 1.00000
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