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Np8Pd6O

Alexandria ALEX

Alex-ID: agm072372289 · Space group: P-1 (#2)

Basic Information

Formula
Np8Pd6O
Alex-ID
agm072372289
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.53
ų
Cell a
5.6511
Å
Cell b
6.4044
Å
Cell c
8.7209
Å
α angle
98.01
°
β angle
97.97
°
γ angle
101.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np8Pd6O
Np
8.00 · 53.3%
Pd
6.00 · 40.0%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3399
eV/atom
Formation energy
-0.2573
eV/atom
Corrected total energy
-143.5006
eV
Raw total energy
-142.7983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
37.2329
Total magnetisation
-7.8996
μB

Additional Information

Prototype ID

AB6C8_751_spg2

Decomposition

Np7O12 NpPd3 Np

Computed at

2024-10-11 16:47:55.726152

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: agm072372289).

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 agm072372289
data_agm072372289
_cell_length_a     5.65110
_cell_length_b     6.40436
_cell_length_c     8.72091
_cell_angle_alpha  98.00606
_cell_angle_beta   97.96819
_cell_angle_gamma  101.66492
_cell_volume       301.53228
_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
  Np1 Np 0.21608 0.51346 0.38915 1.00000
  Np2 Np 0.78392 0.48654 0.61085 1.00000
  Np3 Np 0.31931 0.62907 0.13387 1.00000
  Np4 Np 0.24669 0.60769 0.67488 1.00000
  Np5 Np 0.21798 0.14524 0.42528 1.00000
  Np6 Np 0.68069 0.37093 0.86613 1.00000
  Np7 Np 0.75331 0.39231 0.32512 1.00000
  Np8 Np 0.78202 0.85476 0.57472 1.00000
  Pd1 Pd 0.94645 0.18886 0.07973 1.00000
  Pd2 Pd 0.58257 0.83699 0.91876 1.00000
  Pd3 Pd 0.87863 0.79965 0.21365 1.00000
  Pd4 Pd 0.05355 0.81114 0.92027 1.00000
  Pd5 Pd 0.41743 0.16301 0.08124 1.00000
  Pd6 Pd 0.12137 0.20035 0.78635 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
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