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Np2Si5Ir2Os

Alexandria ALEX

Alex-ID: agm026889253 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Np2Si5Ir2Os
Alex-ID
agm026889253
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
334.10
ų
Cell a
8.1354
Å
Cell b
8.1354
Å
Cell c
5.8686
Å
α angle
68.83
°
β angle
68.83
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si5Ir2Os
Np
4.00 · 20.0%
Si
10.00 · 50.0%
Ir
4.00 · 20.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6026
eV/atom
Corrected total energy
-175.9489
eV
Raw total energy
-175.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
45.7342
Total magnetisation
13.9392
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Np2Si5Ir2Os

Computed at

2024-09-13 13:04:07.080642

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: agm026889253).

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 agm026889253
data_agm026889253
_cell_length_a     8.13537
_cell_length_b     8.13537
_cell_length_c     5.86860
_cell_angle_alpha  68.83004
_cell_angle_beta   68.83004
_cell_angle_gamma  89.83238
_cell_volume       334.10284
_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 0.39962 0.13740 0.73168 1.00000
  Np2 Np 0.86260 0.60038 0.76832 1.00000
  Np3 Np 0.60038 0.86260 0.26832 1.00000
  Np4 Np 0.13740 0.39962 0.23168 1.00000
  Si1 Si 0.74311 0.94921 0.65340 1.00000
  Si2 Si 0.05079 0.25689 0.84660 1.00000
  Si3 Si 0.25689 0.05079 0.34660 1.00000
  Si4 Si 0.94921 0.74311 0.15340 1.00000
  Si5 Si 0.50046 0.49954 0.25000 1.00000
  Si6 Si 0.49954 0.50046 0.75000 1.00000
  Si7 Si 0.22257 0.77743 0.25000 1.00000
  Si8 Si 0.77743 0.22257 0.75000 1.00000
  Si9 Si 0.77702 0.22298 0.25000 1.00000
  Si10 Si 0.22298 0.77702 0.75000 1.00000
  Ir1 Ir 0.47195 0.75442 0.88751 1.00000
  Ir2 Ir 0.24558 0.52805 0.61249 1.00000
  Ir3 Ir 0.52805 0.24558 0.11249 1.00000
  Ir4 Ir 0.75442 0.47195 0.38751 1.00000
  Os1 Os 0.00020 0.99980 0.25000 1.00000
  Os2 Os 0.99980 0.00020 0.75000 1.00000
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