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NpAl3Si2

Alexandria ALEX

Alex-ID: agm035493091 · Space group: C2/m (#12)

Basic Information

Formula
NpAl3Si2
Alex-ID
agm035493091
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.06
ų
Cell a
8.8106
Å
Cell b
8.8106
Å
Cell c
9.8884
Å
α angle
71.75
°
β angle
108.25
°
γ angle
154.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl3Si2
Np
3.00 · 16.7%
Al
9.00 · 50.0%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-105.8712
eV
Raw total energy
-105.8712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
26.6753
Total magnetisation
12.4503
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

NpAl3Si2

Computed at

2025-04-13 12:45:15

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: agm035493091).

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 agm035493091
data_agm035493091
_cell_length_a     8.81059
_cell_length_b     8.81059
_cell_length_c     9.88842
_cell_angle_alpha  71.75483
_cell_angle_beta   108.24517
_cell_angle_gamma  154.05258
_cell_volume       318.05518
_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 0.15668 0.84332 0.70030 1.00000
  Np2 Np 0.84332 0.15668 0.29970 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.03811 0.96189 0.33496 1.00000
  Al2 Al 0.96189 0.03811 0.66504 1.00000
  Al3 Al 0.21232 0.78768 0.40304 1.00000
  Al4 Al 0.78768 0.21232 0.59696 1.00000
  Al5 Al 0.61540 0.38460 0.20537 1.00000
  Al6 Al 0.38460 0.61540 0.79463 1.00000
  Al7 Al 0.50000 0.50000 0.50000 1.00000
  Al8 Al 0.31296 0.68704 0.02307 1.00000
  Al9 Al 0.68704 0.31296 0.97693 1.00000
  Si1 Si 0.19896 0.80104 0.14440 1.00000
  Si2 Si 0.80104 0.19896 0.85560 1.00000
  Si3 Si 0.45259 0.54741 0.19849 1.00000
  Si4 Si 0.54741 0.45259 0.80151 1.00000
  Si5 Si 0.36305 0.63695 0.52842 1.00000
  Si6 Si 0.63695 0.36305 0.47158 1.00000
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