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PuPHPd

Alexandria ALEX

Alex-ID: agm005180857 · Space group: P-6m2 (#187)

Basic Information

Formula
PuPHPd
Alex-ID
agm005180857
Elements
4
Sites
4
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
59.50
ų
Cell a
4.2191
Å
Cell b
4.2176
Å
Cell c
3.8616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPHPd
Pu
1.00 · 25.0%
P
1.00 · 25.0%
H
1.00 · 25.0%
Pd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.7396
eV/atom
Corrected total energy
-31.1330
eV
Raw total energy
-31.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.8232
Total magnetisation
5.0222
μB

Additional Information

Prototype ID

ABCD_8_spg156

Decomposition

PuPHPd

Computed at

2022-07-10 12:47:51.758775

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: agm005180857).

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 agm005180857
data_agm005180857
_cell_length_a     4.21913
_cell_length_b     4.21761
_cell_length_c     3.86163
_cell_angle_alpha  89.99990
_cell_angle_beta   89.99985
_cell_angle_gamma  120.01335
_cell_volume       59.50205
_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 0.57205 0.14412 0.30966 1.00000
  P1 P 0.90518 0.81035 0.81051 1.00000
  H1 H 0.23850 0.47700 0.30970 1.00000
  Pd1 Pd 0.23860 0.47719 0.80926 1.00000
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