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Np2Si3Ir2

Alexandria ALEX

Alex-ID: agm003309580 · Space group: C2/m (#12)

Basic Information

Formula
Np2Si3Ir2
Alex-ID
agm003309580
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.72
ų
Cell a
3.6325
Å
Cell b
5.7575
Å
Cell c
6.7505
Å
α angle
120.85
°
β angle
90.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si3Ir2
Np
2.00 · 28.6%
Si
3.00 · 42.9%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-0.4959
eV/atom
Corrected total energy
-63.3439
eV
Raw total energy
-63.3438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.5771
Total magnetisation
1.6769
μB

Additional Information

Prototype ID

A2B2C3_290_spg12

Decomposition

Np2Si5Ir3 Np(SiIr)2 Np2Si

Computed at

2022-02-03 23:04:30.278688

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: agm003309580).

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 agm003309580
data_agm003309580
_cell_length_a     3.63254
_cell_length_b     5.75747
_cell_length_c     6.75054
_cell_angle_alpha  120.85259
_cell_angle_beta   90.00000
_cell_angle_gamma  108.38878
_cell_volume       112.72400
_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 0.82080 0.64161 0.13717 1.00000
  Np2 Np 0.17920 0.35839 0.86283 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.58156 0.16313 0.44551 1.00000
  Si3 Si 0.41844 0.83687 0.55449 1.00000
  Ir1 Ir 0.84823 0.69645 0.69499 1.00000
  Ir2 Ir 0.15177 0.30355 0.30501 1.00000
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