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NpAu6

Alexandria ALEX

Alex-ID: agm003299517 · Space group: Pm-3m (#221)

Basic Information

Formula
NpAu6
Alex-ID
agm003299517
Elements
2
Sites
7
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
266.81
ų
Cell a
6.4377
Å
Cell b
6.4377
Å
Cell c
6.4377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAu6
Np
1.00 · 14.3%
Au
6.00 · 85.7%

Energy & Stability

Energy above hull
1.0474
eV/atom
Formation energy
0.9364
eV/atom
Corrected total energy
-26.0499
eV
Raw total energy
-26.0499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1933
Total magnetisation
5.2040
μB

Additional Information

Prototype ID

AB6_21_spg221

Decomposition

NpAu4 Au

Computed at

2022-01-17 19:58:08.157433

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: agm003299517).

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 agm003299517
data_agm003299517
_cell_length_a     6.43773
_cell_length_b     6.43773
_cell_length_c     6.43773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.80717
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.19604 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.80396 1.00000
  Au3 Au 0.50000 0.50000 0.19604 1.00000
  Au4 Au 0.50000 0.19604 0.50000 1.00000
  Au5 Au 0.50000 0.80396 0.50000 1.00000
  Au6 Au 0.80396 0.50000 0.50000 1.00000
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