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Np8Sn6Pt

Alexandria ALEX

Alex-ID: agm072985013 · Space group: R-3 (#148)

Basic Information

Formula
Np8Sn6Pt
Alex-ID
agm072985013
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
355.89
ų
Cell a
7.3946
Å
Cell b
7.3946
Å
Cell c
7.3946
Å
α angle
72.10
°
β angle
72.10
°
γ angle
72.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np8Sn6Pt
Np
8.00 · 53.3%
Sn
6.00 · 40.0%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-0.0177
eV/atom
Corrected total energy
-133.8966
eV
Raw total energy
-133.8966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4251
Total magnetisation
1.6873
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

NpSnPt Np2Sn NpSn3

Computed at

2024-10-11 15:38:35.444644

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: agm072985013).

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 agm072985013
data_agm072985013
_cell_length_a     7.39461
_cell_length_b     7.39461
_cell_length_c     7.39461
_cell_angle_alpha  72.10245
_cell_angle_beta   72.10245
_cell_angle_gamma  72.10245
_cell_volume       355.89209
_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 0.71462 0.71462 0.71462 1.00000
  Np2 Np 0.28538 0.28538 0.28538 1.00000
  Np3 Np 0.42517 0.58578 0.86875 1.00000
  Np4 Np 0.86875 0.42517 0.58578 1.00000
  Np5 Np 0.58578 0.86875 0.42517 1.00000
  Np6 Np 0.57483 0.41422 0.13125 1.00000
  Np7 Np 0.13125 0.57483 0.41422 1.00000
  Np8 Np 0.41422 0.13125 0.57483 1.00000
  Sn1 Sn 0.66179 0.09873 0.90968 1.00000
  Sn2 Sn 0.90968 0.66179 0.09873 1.00000
  Sn3 Sn 0.09873 0.90968 0.66179 1.00000
  Sn4 Sn 0.33821 0.90127 0.09032 1.00000
  Sn5 Sn 0.09032 0.33821 0.90127 1.00000
  Sn6 Sn 0.90127 0.09032 0.33821 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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