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Np2Si4OsPt3

Alexandria ALEX

Alex-ID: agm004515249 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Np2Si4OsPt3
Alex-ID
agm004515249
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
172.35
ų
Cell a
4.1674
Å
Cell b
4.1674
Å
Cell c
9.9236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si4OsPt3
Np
2.00 · 20.0%
Si
4.00 · 40.0%
Os
1.00 · 10.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6885
eV/atom
Corrected total energy
-83.8111
eV
Raw total energy
-83.8111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
22.1504
Total magnetisation
7.6439
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Np2Si4OsPt3

Computed at

2022-06-22 18:04:28.969712

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: agm004515249).

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 agm004515249
data_agm004515249
_cell_length_a     4.16743
_cell_length_b     4.16743
_cell_length_c     9.92356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.34727
_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 0.50000 0.00000 0.24756 1.00000
  Np2 Np 0.00000 0.50000 0.75244 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Si3 Si 0.50000 0.00000 0.63204 1.00000
  Si4 Si 0.00000 0.50000 0.36796 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.87483 1.00000
  Pt3 Pt 0.00000 0.50000 0.12517 1.00000
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