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Np3Al3CrSi2

Alexandria ALEX

Alex-ID: agm002368340 · Space group: P-62m (#189)

Basic Information

Formula
Np3Al3CrSi2
Alex-ID
agm002368340
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
166.15
ų
Cell a
4.4010
Å
Cell b
6.6025
Å
Cell c
6.6025
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Al3CrSi2
Np
3.00 · 33.3%
Cr
1.00 · 11.1%
Si
2.00 · 22.2%
Al
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.1873
eV/atom
Corrected total energy
-72.2137
eV
Raw total energy
-72.2137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
14.1933
Total magnetisation
10.2946
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Np2Si NpAlSi NpAl2 Cr3Si

Computed at

2019-06-21 23:00:46

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: agm002368340).

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 agm002368340
data_agm002368340
_cell_length_a     4.40102
_cell_length_b     6.60250
_cell_length_c     6.60250
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.15038
_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 0.58643 1.00000
  Np2 Np 0.00000 0.58643 0.00000 1.00000
  Np3 Np 0.00000 0.41357 0.41357 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.76242 0.76242 1.00000
  Al2 Al 0.50000 0.23758 1.00000 1.00000
  Al3 Al 0.50000 1.00000 0.23758 1.00000
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