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Np4Al6CrSi6

Alexandria ALEX

Alex-ID: agm021256356 · Space group: Im-3m (#229)

Basic Information

Formula
Np4Al6CrSi6
Alex-ID
agm021256356
Elements
4
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
290.43
ų
Cell a
7.2258
Å
Cell b
7.2258
Å
Cell c
7.2258
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Al6CrSi6
Np
4.00 · 23.5%
Al
6.00 · 35.3%
Cr
1.00 · 5.9%
Si
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2652
eV/atom
Corrected total energy
-120.9057
eV
Raw total energy
-120.9057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0007
Total magnetisation
13.7193
μB

Additional Information

Prototype ID

AB4C6D6_1_spg229

Decomposition

Np4Al6CrSi6

Computed at

2025-01-14 06:12:01

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: agm021256356).

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 agm021256356
data_agm021256356
_cell_length_a     7.22579
_cell_length_b     7.22579
_cell_length_c     7.22579
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       290.42560
_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 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.00000 0.00000 1.00000
  Np4 Np 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.25000 0.75000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Al3 Al 0.25000 0.50000 0.75000 1.00000
  Al4 Al 0.75000 0.50000 0.25000 1.00000
  Al5 Al 0.50000 0.75000 0.25000 1.00000
  Al6 Al 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.28782 0.00000 0.28782 1.00000
  Si2 Si 0.28782 0.28782 0.00000 1.00000
  Si3 Si 0.71218 0.71218 0.00000 1.00000
  Si4 Si 0.71218 0.00000 0.71218 1.00000
  Si5 Si 0.00000 0.28782 0.28782 1.00000
  Si6 Si 0.00000 0.71218 0.71218 1.00000
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