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Np(ZnAu2)6

Alexandria ALEX

Alex-ID: agm003685751 · Space group: R-3m (#166)

Basic Information

Formula
Np(ZnAu2)6
Alex-ID
agm003685751
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.02
ų
Cell a
7.4895
Å
Cell b
7.4895
Å
Cell c
7.4895
Å
α angle
105.65
°
β angle
105.65
°
γ angle
105.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(ZnAu2)6
Np
1.00 · 5.3%
Zn
6.00 · 31.6%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.0836
eV/atom
Corrected total energy
-61.5264
eV
Raw total energy
-61.5264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
14.8972
Total magnetisation
4.3699
μB

Additional Information

Prototype ID

AB6C12_23_spg166

Decomposition

Np(ZnAu2)2 ZnAu3 Zn2Au3

Computed at

2022-04-13 09:28:17.785613

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: agm003685751).

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 agm003685751
data_agm003685751
_cell_length_a     7.48947
_cell_length_b     7.48947
_cell_length_c     7.48947
_cell_angle_alpha  105.64534
_cell_angle_beta   105.64534
_cell_angle_gamma  105.64534
_cell_volume       362.01503
_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
  Zn1 Zn 0.69332 0.28692 0.28692 1.00000
  Zn2 Zn 0.28692 0.28692 0.69332 1.00000
  Zn3 Zn 0.28692 0.69332 0.28692 1.00000
  Zn4 Zn 0.71308 0.71308 0.30668 1.00000
  Zn5 Zn 0.30668 0.71308 0.71308 1.00000
  Zn6 Zn 0.71308 0.30668 0.71308 1.00000
  Au1 Au 0.88179 0.11821 0.50000 1.00000
  Au2 Au 0.87726 0.62839 0.62839 1.00000
  Au3 Au 0.62839 0.62839 0.87726 1.00000
  Au4 Au 0.37161 0.12274 0.37161 1.00000
  Au5 Au 0.37161 0.37161 0.12274 1.00000
  Au6 Au 0.12274 0.37161 0.37161 1.00000
  Au7 Au 0.11821 0.50000 0.88179 1.00000
  Au8 Au 0.50000 0.88179 0.11821 1.00000
  Au9 Au 0.11821 0.88179 0.50000 1.00000
  Au10 Au 0.88179 0.50000 0.11821 1.00000
  Au11 Au 0.50000 0.11821 0.88179 1.00000
  Au12 Au 0.62839 0.87726 0.62839 1.00000
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