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Np2SiIr6

Alexandria ALEX

Alex-ID: agm005752188 · Space group: C2/m (#12)

Basic Information

Formula
Np2SiIr6
Alex-ID
agm005752188
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.13
ų
Cell a
5.5068
Å
Cell b
5.4641
Å
Cell c
6.1121
Å
α angle
77.93
°
β angle
90.00
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2SiIr6
Np
2.00 · 22.2%
Si
1.00 · 11.1%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.4191
eV/atom
Corrected total energy
-88.2427
eV
Raw total energy
-88.2427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
17.5550
Total magnetisation
5.0618
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

NpIr3 Np6Si19Ir30 NpIr2

Computed at

2023-07-09 13:58:20.826474

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: agm005752188).

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 agm005752188
data_agm005752188
_cell_length_a     5.50676
_cell_length_b     5.46414
_cell_length_c     6.11205
_cell_angle_alpha  77.92991
_cell_angle_beta   90.00000
_cell_angle_gamma  120.25833
_cell_volume       154.12916
_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 0.64411 0.28822 0.14771 1.00000
  Np2 Np 0.35589 0.71178 0.85229 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.87790 0.26993 0.68960 1.00000
  Ir2 Ir 0.88320 0.76640 0.68603 1.00000
  Ir3 Ir 0.39203 0.26993 0.68960 1.00000
  Ir4 Ir 0.12210 0.73007 0.31040 1.00000
  Ir5 Ir 0.11680 0.23360 0.31397 1.00000
  Ir6 Ir 0.60797 0.73007 0.31040 1.00000
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