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Np2NiAu

Alexandria ALEX

Alex-ID: agm002296151 · Space group: C2/m (#12)

Basic Information

Formula
Np2NiAu
Alex-ID
agm002296151
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
76.03
ų
Cell a
5.2982
Å
Cell b
4.4034
Å
Cell c
5.2984
Å
α angle
69.61
°
β angle
41.51
°
γ angle
69.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2NiAu
Np
2.00 · 50.0%
Ni
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2799
eV/atom
Formation energy
0.1016
eV/atom
Corrected total energy
-34.5364
eV
Raw total energy
-34.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.1482
Total magnetisation
6.6946
μB

Additional Information

Prototype ID

ABC2_2_spg119

Decomposition

NpNi Np NpAu2

Computed at

2018-12-17 18:13:02

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: agm002296151).

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 agm002296151
data_agm002296151
_cell_length_a     5.29816
_cell_length_b     4.40344
_cell_length_c     5.29836
_cell_angle_alpha  69.60974
_cell_angle_beta   41.51192
_cell_angle_gamma  69.61299
_cell_volume       76.02834
_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 0.48513 0.56612 0.48518 1.00000
  Np2 Np 0.01496 0.93391 0.01491 1.00000
  Ni1 Ni 0.74988 0.75009 0.74988 1.00000
  Au1 Au 0.25003 0.24990 0.25003 1.00000
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