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Np2Al5ZnSi2

Alexandria ALEX

Alex-ID: agm032508664 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Np2Al5ZnSi2
Alex-ID
agm032508664
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
359.50
ų
Cell a
9.5876
Å
Cell b
9.5876
Å
Cell c
3.9109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Al5ZnSi2
Np
4.00 · 20.0%
Al
10.00 · 50.0%
Zn
2.00 · 10.0%
Si
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.1306
eV/atom
Corrected total energy
-116.0792
eV
Raw total energy
-116.0792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
28.9058
Total magnetisation
15.4501
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

NpAlSi Al6Zn Al3Zn4

Computed at

2024-09-13 11:18:19.491975

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: agm032508664).

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 agm032508664
data_agm032508664
_cell_length_a     9.58763
_cell_length_b     9.58763
_cell_length_c     3.91090
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.50044
_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 0.33133 0.83133 0.00000 1.00000
  Np2 Np 0.66867 0.16867 0.00000 1.00000
  Np3 Np 0.16867 0.33133 0.00000 1.00000
  Np4 Np 0.83133 0.66867 0.00000 1.00000
  Al1 Al 0.43832 0.30344 0.50000 1.00000
  Al2 Al 0.56168 0.69656 0.50000 1.00000
  Al3 Al 0.69656 0.43832 0.50000 1.00000
  Al4 Al 0.06168 0.80344 0.50000 1.00000
  Al5 Al 0.30344 0.56168 0.50000 1.00000
  Al6 Al 0.93832 0.19656 0.50000 1.00000
  Al7 Al 0.80344 0.93832 0.50000 1.00000
  Al8 Al 0.19656 0.06168 0.50000 1.00000
  Al9 Al 0.50000 0.00000 0.50000 1.00000
  Al10 Al 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.87176 0.37176 0.00000 1.00000
  Si2 Si 0.12824 0.62824 0.00000 1.00000
  Si3 Si 0.62824 0.87176 0.00000 1.00000
  Si4 Si 0.37176 0.12824 0.00000 1.00000
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