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Np2Si3Ru5

Alexandria ALEX

Alex-ID: agm005613645 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Np2Si3Ru5
Alex-ID
agm005613645
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
315.28
ų
Cell a
4.0850
Å
Cell b
6.2936
Å
Cell c
12.4323
Å
α angle
90.00
°
β angle
99.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Si3Ru5
Np
4.00 · 20.0%
Si
6.00 · 30.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.4209
eV/atom
Corrected total energy
-185.4770
eV
Raw total energy
-185.4770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.4325
Total magnetisation
10.2496
μB

Additional Information

Prototype ID

A2B3C5_171_spg36

Decomposition

SiRu Np2SiRu3

Computed at

2023-06-25 09:52:21.763441

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: agm005613645).

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 agm005613645
data_agm005613645
_cell_length_a     4.08498
_cell_length_b     6.29363
_cell_length_c     12.43226
_cell_angle_alpha  90.00000
_cell_angle_beta   99.45596
_cell_angle_gamma  90.00000
_cell_volume       315.28228
_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 0.48958 0.75400 0.97916 1.00000
  Np2 Np 0.17363 0.73659 0.34726 1.00000
  Np3 Np 0.82637 0.23659 0.65274 1.00000
  Np4 Np 0.51042 0.25400 0.02084 1.00000
  Si1 Si 0.77285 0.73312 0.54570 1.00000
  Si2 Si 0.61002 0.47572 0.22005 1.00000
  Si3 Si 0.05495 0.98114 0.10989 1.00000
  Si4 Si 0.22715 0.23312 0.45430 1.00000
  Si5 Si 0.94505 0.48114 0.89011 1.00000
  Si6 Si 0.38998 0.97572 0.77995 1.00000
  Ru1 Ru 0.39623 0.39398 0.79247 1.00000
  Ru2 Ru 0.29335 0.51957 0.58669 1.00000
  Ru3 Ru 0.70665 0.01957 0.41331 1.00000
  Ru4 Ru 0.12994 0.24021 0.25987 1.00000
  Ru5 Ru 0.29212 0.94362 0.58425 1.00000
  Ru6 Ru 0.94692 0.08687 0.89385 1.00000
  Ru7 Ru 0.70788 0.44362 0.41575 1.00000
  Ru8 Ru 0.87006 0.74021 0.74013 1.00000
  Ru9 Ru 0.05308 0.58687 0.10615 1.00000
  Ru10 Ru 0.60377 0.89398 0.20753 1.00000
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