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Y3Pu4NpP8

Alexandria ALEX

Alex-ID: agm045447902 · Space group: R-3m (#166)

Basic Information

Formula
Y3Pu4NpP8
Alex-ID
agm045447902
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.58
ų
Cell a
7.9643
Å
Cell b
7.9643
Å
Cell c
7.9643
Å
α angle
60.42
°
β angle
60.42
°
γ angle
60.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Pu4NpP8
Y
3.00 · 18.8%
Pu
4.00 · 25.0%
Np
1.00 · 6.3%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.2752
eV/atom
Corrected total energy
-153.3398
eV
Raw total energy
-153.3398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.8933
Total magnetisation
-16.3387
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

YNp2P3 YPuP2 YPu2P3

Computed at

2025-03-23 07:02:13

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: agm045447902).

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 agm045447902
data_agm045447902
_cell_length_a     7.96434
_cell_length_b     7.96434
_cell_length_c     7.96434
_cell_angle_alpha  60.41643
_cell_angle_beta   60.41643
_cell_angle_gamma  60.41643
_cell_volume       360.58219
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  P1 P 0.75341 0.24989 0.24989 1.00000
  P2 P 0.24989 0.75341 0.24989 1.00000
  P3 P 0.24753 0.24753 0.24753 1.00000
  P4 P 0.24989 0.24989 0.75341 1.00000
  P5 P 0.75011 0.75011 0.24659 1.00000
  P6 P 0.75247 0.75247 0.75247 1.00000
  P7 P 0.75011 0.24659 0.75011 1.00000
  P8 P 0.24659 0.75011 0.75011 1.00000
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