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NpAlCu5Si2

Alexandria ALEX

Alex-ID: agm062970779 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NpAlCu5Si2
Alex-ID
agm062970779
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
129.35
ų
Cell a
3.9269
Å
Cell b
3.9269
Å
Cell c
8.3881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAlCu5Si2
Np
1.00 · 11.1%
Al
1.00 · 11.1%
Cu
5.00 · 55.6%
Si
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.1806
eV/atom
Corrected total energy
-49.9577
eV
Raw total energy
-49.9577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0361
Total magnetisation
3.7726
μB

Additional Information

Prototype ID

ABC2D5_28_spg123

Decomposition

Cu NpCuSi2 AlCu3

Computed at

2024-09-13 11:18:12.527856

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: agm062970779).

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 agm062970779
data_agm062970779
_cell_length_a     3.92689
_cell_length_b     3.92689
_cell_length_c     8.38814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.34923
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.29935 1.00000
  Cu2 Cu 0.00000 0.50000 0.29935 1.00000
  Cu3 Cu 0.50000 0.00000 0.70065 1.00000
  Cu4 Cu 0.00000 0.50000 0.70065 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.14113 1.00000
  Si2 Si 0.00000 0.00000 0.85887 1.00000
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