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Pu2(PH3)3

Alexandria ALEX

Alex-ID: agm006201693 · Space group: P1 (#1)

Basic Information

Formula
Pu2(PH3)3
Alex-ID
agm006201693
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
184.03
ų
Cell a
5.5540
Å
Cell b
7.7793
Å
Cell c
5.4086
Å
α angle
105.48
°
β angle
81.07
°
γ angle
125.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2(PH3)3
Pu
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2642
eV/atom
Formation energy
-0.1245
eV/atom
Corrected total energy
-75.7947
eV
Raw total energy
-75.7947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.9927
Total magnetisation
-0.0383
μB

Additional Information

Prototype ID

A2B3C9_1466_spg1

Decomposition

PH4 Pu2PH3 PuP

Computed at

2024-02-02 08:27:05

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: agm006201693).

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 agm006201693
data_agm006201693
_cell_length_a     5.55403
_cell_length_b     7.77935
_cell_length_c     5.40860
_cell_angle_alpha  105.48483
_cell_angle_beta   81.06999
_cell_angle_gamma  125.19592
_cell_volume       184.03419
_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 0.39638 0.63147 0.88831 1.00000
  Pu2 Pu 0.69432 0.29025 0.07280 1.00000
  P1 P 0.24970 0.54778 0.37825 1.00000
  P2 P 0.05305 0.01713 0.06425 1.00000
  P3 P 0.83501 0.43307 0.60989 1.00000
  H1 H 0.89141 0.80897 0.13188 1.00000
  H2 H 0.27977 0.39165 0.45403 1.00000
  H3 H 0.39935 0.93343 0.94255 1.00000
  H4 H 0.81684 0.60845 0.58798 1.00000
  H5 H 0.96968 0.93204 0.79898 1.00000
  H6 H 0.80753 0.04265 0.14197 1.00000
  H7 H 0.04348 0.29552 0.84128 1.00000
  H8 H 0.04548 0.62764 0.11214 1.00000
  H9 H 0.51799 0.43995 0.97571 1.00000
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