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PuNpOs

Alexandria ALEX

Alex-ID: agm005682117 · Space group: Cc (#9)

Basic Information

Formula
PuNpOs
Alex-ID
agm005682117
Elements
3
Sites
6
Space group
Cc (#9)
Crystal system
monoclinic
Volume
110.27
ų
Cell a
3.3049
Å
Cell b
3.3050
Å
Cell c
10.1412
Å
α angle
93.79
°
β angle
93.79
°
γ angle
90.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNpOs
Pu
2.00 · 33.3%
Np
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
0.0426
eV/atom
Corrected total energy
-76.7495
eV
Raw total energy
-76.7495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.9063
Total magnetisation
4.2392
μB

Additional Information

Prototype ID

ABC_7543_spg11

Decomposition

Pu Np PuOs2

Computed at

2023-06-18 05:45:10.838391

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: agm005682117).

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 agm005682117
data_agm005682117
_cell_length_a     3.30495
_cell_length_b     3.30496
_cell_length_c     10.14123
_cell_angle_alpha  93.78990
_cell_angle_beta   93.78992
_cell_angle_gamma  90.74239
_cell_volume       110.26913
_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 0.14529 0.79141 0.32734 1.00000
  Pu2 Pu 0.54140 0.39528 0.82734 1.00000
  Np1 Np 0.60980 0.46071 0.18009 1.00000
  Np2 Np 0.21071 0.85980 0.68009 1.00000
  Os1 Os 0.68745 0.32019 0.50740 1.00000
  Os2 Os 0.07019 0.93745 0.00740 1.00000
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