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Pu3(AsH)2

Alexandria ALEX

Alex-ID: agm006248941 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pu3(AsH)2
Alex-ID
agm006248941
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
251.00
ų
Cell a
5.5098
Å
Cell b
6.2783
Å
Cell c
7.6498
Å
α angle
71.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(AsH)2
Pu
6.00 · 42.9%
As
4.00 · 28.6%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.7083
eV/atom
Corrected total energy
-127.4645
eV
Raw total energy
-127.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
35.7467
Total magnetisation
31.9995
μB

Additional Information

Prototype ID

A2B2C3_1729_spg14

Decomposition

Pu2AsH3 Pu4As3 PuAs

Computed at

2024-02-22 16:30:45

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: agm006248941).

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 agm006248941
data_agm006248941
_cell_length_a     5.50982
_cell_length_b     6.27825
_cell_length_c     7.64979
_cell_angle_alpha  71.53790
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.00281
_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 0.39108 0.14276 0.26650 1.00000
  Pu2 Pu 0.89108 0.85724 0.23350 1.00000
  Pu3 Pu 0.60892 0.85724 0.73350 1.00000
  Pu4 Pu 0.10892 0.14276 0.76650 1.00000
  Pu5 Pu 0.00000 0.50000 0.00000 1.00000
  Pu6 Pu 0.50000 0.50000 0.50000 1.00000
  As1 As 0.89542 0.27084 0.38536 1.00000
  As2 As 0.39542 0.72916 0.11464 1.00000
  As3 As 0.10458 0.72916 0.61464 1.00000
  As4 As 0.60458 0.27084 0.88536 1.00000
  H1 H 0.10378 0.14252 0.05898 1.00000
  H2 H 0.60378 0.85748 0.44102 1.00000
  H3 H 0.89622 0.85748 0.94102 1.00000
  H4 H 0.39622 0.14252 0.55898 1.00000
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