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PuPH6

Alexandria ALEX

Alex-ID: agm127765166 · Space group: Cm (#8)

Basic Information

Formula
PuPH6
Alex-ID
agm127765166
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.76
ų
Cell a
3.8518
Å
Cell b
3.8518
Å
Cell c
7.0295
Å
α angle
81.03
°
β angle
98.93
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPH6
Pu
1.00 · 12.5%
P
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.1953
eV/atom
Corrected total energy
-40.7426
eV
Raw total energy
-40.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
8.0272
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC6_1029_spg1

Decomposition

PH4 Pu2PH3 PuH3

Computed at

2025-06-26 17:53:09

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: agm127765166).

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 agm127765166
data_agm127765166
_cell_length_a     3.85185
_cell_length_b     3.85181
_cell_length_c     7.02953
_cell_angle_alpha  81.03048
_cell_angle_beta   98.92924
_cell_angle_gamma  90.61795
_cell_volume       101.76078
_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 0.59716 0.40286 0.25361 1.00000
  P1 P 0.07363 0.92649 0.17423 1.00000
  H1 H 0.98520 0.59562 0.52844 1.00000
  H2 H 0.90113 0.45983 0.60134 1.00000
  H3 H 0.40401 0.01461 0.52837 1.00000
  H4 H 0.57125 0.57263 0.90638 1.00000
  H5 H 0.53967 0.09857 0.60128 1.00000
  H6 H 0.42795 0.42940 0.90634 1.00000
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