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Np(SnAu2)2

Alexandria ALEX

Alex-ID: agm006008166 · Space group: P-1 (#2)

Basic Information

Formula
Np(SnAu2)2
Alex-ID
agm006008166
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.36
ų
Cell a
4.9694
Å
Cell b
4.9230
Å
Cell c
8.1920
Å
α angle
63.05
°
β angle
67.69
°
γ angle
62.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(SnAu2)2
Np
1.00 · 14.3%
Sn
2.00 · 28.6%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.1308
eV/atom
Corrected total energy
-34.9712
eV
Raw total energy
-34.9712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
11.9371
Total magnetisation
4.0663
μB

Additional Information

Prototype ID

AB2C4_2826_spg12

Decomposition

SnAu NpAu2

Computed at

2023-10-16 05:02:16

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: agm006008166).

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 agm006008166
data_agm006008166
_cell_length_a     4.96936
_cell_length_b     4.92305
_cell_length_c     8.19201
_cell_angle_alpha  63.04808
_cell_angle_beta   67.68607
_cell_angle_gamma  62.17957
_cell_volume       154.36076
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.77670 0.81203 0.75296 1.00000
  Sn2 Sn 0.22330 0.18797 0.24704 1.00000
  Au1 Au 0.75378 0.75495 0.42234 1.00000
  Au2 Au 0.24622 0.24505 0.57766 1.00000
  Au3 Au 0.58682 0.55544 0.18929 1.00000
  Au4 Au 0.41318 0.44456 0.81071 1.00000
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