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Np5Sn3Ru

Alexandria ALEX

Alex-ID: agm072589841 · Space group: P1 (#1)

Basic Information

Formula
Np5Sn3Ru
Alex-ID
agm072589841
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
194.55
ų
Cell a
5.3939
Å
Cell b
6.2368
Å
Cell c
6.4866
Å
α angle
107.06
°
β angle
106.55
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5Sn3Ru
Np
5.00 · 55.6%
Sn
3.00 · 33.3%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
0.0534
eV/atom
Corrected total energy
-85.5072
eV
Raw total energy
-85.5072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.4662
Total magnetisation
1.8406
μB

Additional Information

Prototype ID

AB3C5_342_spg1

Decomposition

Np2Sn NpSnRu2 Sn7Ru3

Computed at

2024-09-25 01:29:41.339834

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: agm072589841).

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 agm072589841
data_agm072589841
_cell_length_a     5.39388
_cell_length_b     6.23684
_cell_length_c     6.48658
_cell_angle_alpha  107.06288
_cell_angle_beta   106.55071
_cell_angle_gamma  97.36262
_cell_volume       194.55445
_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 0.92601 0.93891 0.50901 1.00000
  Np2 Np 0.54217 0.68456 0.54738 1.00000
  Np3 Np 0.48314 0.23107 0.53640 1.00000
  Np4 Np 0.93393 0.31021 0.78945 1.00000
  Np5 Np 0.23062 0.83464 0.29818 1.00000
  Sn1 Sn 0.43421 0.06590 0.96667 1.00000
  Sn2 Sn 0.95153 0.38365 0.34104 1.00000
  Sn3 Sn 0.56093 0.59209 0.01284 1.00000
  Ru1 Ru 0.93745 0.95898 0.99903 1.00000
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