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NpAl9Zn2

Alexandria ALEX

Alex-ID: agm043211937 · Space group: P6/mmm (#191)

Basic Information

Formula
NpAl9Zn2
Alex-ID
agm043211937
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
206.06
ų
Cell a
9.3031
Å
Cell b
9.3031
Å
Cell c
2.7492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl9Zn2
Np
1.00 · 8.3%
Al
9.00 · 75.0%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-48.9921
eV
Raw total energy
-48.9921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7715
Total magnetisation
4.3668
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Al6Zn NpAl3 Al3Zn4

Computed at

2025-05-18 10:39:00

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: agm043211937).

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 agm043211937
data_agm043211937
_cell_length_a     9.30307
_cell_length_b     9.30307
_cell_length_c     2.74922
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.05959
_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
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.82192 0.64383 0.50000 1.00000
  Al5 Al 0.17808 0.82192 0.50000 1.00000
  Al6 Al 0.64383 0.82192 0.50000 1.00000
  Al7 Al 0.35617 0.17808 0.50000 1.00000
  Al8 Al 0.82192 0.17808 0.50000 1.00000
  Al9 Al 0.17808 0.35617 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.00000 1.00000
  Zn2 Zn 0.33333 0.66667 0.00000 1.00000
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