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Np3Si4Ru7

Alexandria ALEX

Alex-ID: agm005695891 · Space group: C2/m (#12)

Basic Information

Formula
Np3Si4Ru7
Alex-ID
agm005695891
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.36
ų
Cell a
4.0230
Å
Cell b
7.9305
Å
Cell c
7.8689
Å
α angle
70.91
°
β angle
75.19
°
γ angle
75.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Si4Ru7
Np
3.00 · 21.4%
Si
4.00 · 28.6%
Ru
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.4269
eV/atom
Corrected total energy
-131.4213
eV
Raw total energy
-131.4213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
25.4976
Total magnetisation
7.2891
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

SiRu Np2SiRu3

Computed at

2023-06-29 18:05:57.066409

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: agm005695891).

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 agm005695891
data_agm005695891
_cell_length_a     4.02302
_cell_length_b     7.93048
_cell_length_c     7.86894
_cell_angle_alpha  70.90947
_cell_angle_beta   75.18929
_cell_angle_gamma  75.30683
_cell_volume       225.35704
_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 0.32394 0.17666 0.17546 1.00000
  Np2 Np 0.67606 0.82334 0.82454 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.65988 0.45803 0.22220 1.00000
  Si2 Si 0.34012 0.54197 0.77780 1.00000
  Si3 Si 0.88582 0.88351 0.34485 1.00000
  Si4 Si 0.11418 0.11649 0.65515 1.00000
  Ru1 Ru 0.30205 0.84204 0.55386 1.00000
  Ru2 Ru 0.49495 0.22119 0.78891 1.00000
  Ru3 Ru 0.83977 0.39116 0.92930 1.00000
  Ru4 Ru 0.69795 0.15796 0.44614 1.00000
  Ru5 Ru 0.16023 0.60884 0.07070 1.00000
  Ru6 Ru 0.00000 0.00000 0.00000 1.00000
  Ru7 Ru 0.50505 0.77881 0.21109 1.00000
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