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HEAS Data Platform · Materials Science Database

NpNi17Sn

Alexandria ALEX

Alex-ID: agm005759204 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
NpNi17Sn
Alex-ID
agm005759204
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
234.49
ų
Cell a
6.2137
Å
Cell b
6.2137
Å
Cell c
6.2137
Å
α angle
82.67
°
β angle
82.67
°
γ angle
82.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpNi17Sn
Np
1.00 · 5.3%
Ni
17.00 · 89.5%
Sn
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-115.2945
eV
Raw total energy
-115.2945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.9635
Total magnetisation
3.2932
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Ni3Sn NpNi5 Ni

Computed at

2023-07-11 18:10:39.793859

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: agm005759204).

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 agm005759204
data_agm005759204
_cell_length_a     6.21374
_cell_length_b     6.21374
_cell_length_c     6.21374
_cell_angle_alpha  82.66560
_cell_angle_beta   82.66561
_cell_angle_gamma  82.66560
_cell_volume       234.48928
_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 0.66216 0.66216 0.66216 1.00000
  Ni1 Ni 0.29626 0.99979 0.70052 1.00000
  Ni2 Ni 0.70052 0.29626 0.99979 1.00000
  Ni3 Ni 0.99979 0.70052 0.29626 1.00000
  Ni4 Ni 0.29626 0.70052 0.99979 1.00000
  Ni5 Ni 0.99979 0.29626 0.70052 1.00000
  Ni6 Ni 0.70052 0.99979 0.29626 1.00000
  Ni7 Ni 0.34386 0.86089 0.34386 1.00000
  Ni8 Ni 0.34386 0.34386 0.86089 1.00000
  Ni9 Ni 0.86089 0.34386 0.34386 1.00000
  Ni10 Ni 0.64342 0.16937 0.64342 1.00000
  Ni11 Ni 0.64342 0.64342 0.16937 1.00000
  Ni12 Ni 0.16937 0.64342 0.64342 1.00000
  Ni13 Ni 0.98852 0.51149 0.98852 1.00000
  Ni14 Ni 0.98852 0.98852 0.51149 1.00000
  Ni15 Ni 0.51149 0.98852 0.98852 1.00000
  Ni16 Ni 0.90466 0.90466 0.90466 1.00000
  Ni17 Ni 0.10399 0.10399 0.10399 1.00000
  Sn1 Sn 0.34270 0.34270 0.34270 1.00000
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