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NpNiAu11

Alexandria ALEX

Alex-ID: agm005699552 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NpNiAu11
Alex-ID
agm005699552
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.96
ų
Cell a
5.5358
Å
Cell b
7.1751
Å
Cell c
7.3618
Å
α angle
81.47
°
β angle
67.92
°
γ angle
66.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNiAu11
Np
1.00 · 7.7%
Ni
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.0259
eV/atom
Corrected total energy
-55.1119
eV
Raw total energy
-55.1119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
11.2167
Total magnetisation
4.2526
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

NpNi4Au NpAu4 Au

Computed at

2023-06-29 16:33:07.196780

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: agm005699552).

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 agm005699552
data_agm005699552
_cell_length_a     5.53579
_cell_length_b     7.17515
_cell_length_c     7.36181
_cell_angle_alpha  81.46607
_cell_angle_beta   67.91507
_cell_angle_gamma  66.75346
_cell_volume       248.95937
_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
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.29998 0.21608 0.20783 1.00000
  Au2 Au 0.70002 0.78392 0.79217 1.00000
  Au3 Au 0.49219 0.78392 0.20783 1.00000
  Au4 Au 0.50781 0.21608 0.79217 1.00000
  Au5 Au 0.36018 0.64518 0.66670 1.00000
  Au6 Au 0.63982 0.35482 0.33330 1.00000
  Au7 Au 0.97312 0.35482 0.66670 1.00000
  Au8 Au 0.02688 0.64518 0.33330 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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