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Pu4As3H2

Alexandria ALEX

Alex-ID: agm006356980 · Space group: C2/m (#12)

Basic Information

Formula
Pu4As3H2
Alex-ID
agm006356980
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.96
ų
Cell a
5.8380
Å
Cell b
5.8380
Å
Cell c
8.2769
Å
α angle
66.71
°
β angle
66.71
°
γ angle
41.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4As3H2
Pu
4.00 · 44.4%
As
3.00 · 33.3%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.7961
eV/atom
Corrected total energy
-84.9207
eV
Raw total energy
-84.9207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
28.6938
Total magnetisation
20.9991
μB

Additional Information

Prototype ID

A2B3C4_28_spg12

Decomposition

Pu2AsH3 Pu4As3 PuAs

Computed at

2024-02-23 18:10:35

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: agm006356980).

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 agm006356980
data_agm006356980
_cell_length_a     5.83795
_cell_length_b     5.83795
_cell_length_c     8.27694
_cell_angle_alpha  66.70863
_cell_angle_beta   66.70863
_cell_angle_gamma  41.98990
_cell_volume       170.95827
_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 0.30248 0.30248 0.09385 1.00000
  Pu2 Pu 0.69752 0.69752 0.90615 1.00000
  Pu3 Pu 0.10305 0.10305 0.60804 1.00000
  Pu4 Pu 0.89695 0.89695 0.39196 1.00000
  As1 As 0.37189 0.37189 0.68729 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.62811 0.62811 0.31271 1.00000
  H1 H 0.31727 0.31727 0.36245 1.00000
  H2 H 0.68273 0.68273 0.63755 1.00000
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