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Np2SnAu6

Alexandria ALEX

Alex-ID: agm005773197 · Space group: R-3m (#166)

Basic Information

Formula
Np2SnAu6
Alex-ID
agm005773197
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.23
ų
Cell a
5.7847
Å
Cell b
5.7645
Å
Cell c
5.7681
Å
α angle
94.78
°
β angle
94.72
°
γ angle
94.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2SnAu6
Np
2.00 · 22.2%
Sn
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.1603
eV/atom
Corrected total energy
-50.9915
eV
Raw total energy
-50.9915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
16.1332
Total magnetisation
8.3039
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

NpAu4 SnAu NpAu2

Computed at

2023-07-12 22:56:16.122696

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: agm005773197).

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 agm005773197
data_agm005773197
_cell_length_a     5.78468
_cell_length_b     5.76453
_cell_length_c     5.76814
_cell_angle_alpha  94.78205
_cell_angle_beta   94.72426
_cell_angle_gamma  94.77763
_cell_volume       190.23479
_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 0.65580 0.65692 0.65677 1.00000
  Np2 Np 0.34420 0.34308 0.34323 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.16603 0.49964 0.83354 1.00000
  Au2 Au 0.83397 0.16639 0.50036 1.00000
  Au3 Au 0.83397 0.50036 0.16646 1.00000
  Au4 Au 0.49995 0.16635 0.83368 1.00000
  Au5 Au 0.16603 0.83361 0.49964 1.00000
  Au6 Au 0.50005 0.83365 0.16632 1.00000
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