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Np2Zn5Au12

Alexandria ALEX

Alex-ID: agm005679347 · Space group: R-3m (#166)

Basic Information

Formula
Np2Zn5Au12
Alex-ID
agm005679347
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
361.80
ų
Cell a
7.1965
Å
Cell b
7.1965
Å
Cell c
7.1965
Å
α angle
81.61
°
β angle
81.61
°
γ angle
81.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Zn5Au12
Np
2.00 · 10.5%
Zn
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.1227
eV/atom
Corrected total energy
-73.9332
eV
Raw total energy
-73.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0853
Total magnetisation
9.3642
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Np(ZnAu2)2 ZnAu3 NpAu2

Computed at

2023-06-26 15:56:52.048815

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: agm005679347).

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 agm005679347
data_agm005679347
_cell_length_a     7.19647
_cell_length_b     7.19647
_cell_length_c     7.19647
_cell_angle_alpha  81.61350
_cell_angle_beta   81.61352
_cell_angle_gamma  81.61352
_cell_volume       361.80363
_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 0.64204 0.64204 0.64204 1.00000
  Np2 Np 0.35796 0.35796 0.35796 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.89906 0.89906 0.89906 1.00000
  Zn5 Zn 0.10094 0.10094 0.10094 1.00000
  Au1 Au 0.30492 0.69508 1.00000 1.00000
  Au2 Au 0.69508 0.00000 0.30492 1.00000
  Au3 Au 0.00000 0.30492 0.69508 1.00000
  Au4 Au 0.69508 0.30492 0.00000 1.00000
  Au5 Au 0.30492 1.00000 0.69508 1.00000
  Au6 Au 1.00000 0.69508 0.30492 1.00000
  Au7 Au 0.34051 0.34051 0.86361 1.00000
  Au8 Au 0.34051 0.86361 0.34051 1.00000
  Au9 Au 0.86361 0.34051 0.34051 1.00000
  Au10 Au 0.65949 0.13639 0.65949 1.00000
  Au11 Au 0.65949 0.65949 0.13639 1.00000
  Au12 Au 0.13639 0.65949 0.65949 1.00000
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