Navigation

HEAS Data Platform · Materials Science Database

Np(Sn3Au4)2

Alexandria ALEX

Alex-ID: agm072867701 · Space group: R-3 (#148)

Basic Information

Formula
Np(Sn3Au4)2
Alex-ID
agm072867701
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
351.22
ų
Cell a
7.2921
Å
Cell b
7.2921
Å
Cell c
7.2921
Å
α angle
103.18
°
β angle
103.18
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Sn3Au4)2
Np
1.00 · 6.7%
Sn
6.00 · 40.0%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.1272
eV/atom
Corrected total energy
-65.0847
eV
Raw total energy
-65.0847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
13.3299
Total magnetisation
4.2777
μB

Additional Information

Prototype ID

AB6C8_75_spg148

Decomposition

SnAu NpAu2

Computed at

2024-10-07 08:34:50.453292

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: agm072867701).

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 agm072867701
data_agm072867701
_cell_length_a     7.29207
_cell_length_b     7.29207
_cell_length_c     7.29207
_cell_angle_alpha  103.17537
_cell_angle_beta   103.17537
_cell_angle_gamma  103.17537
_cell_volume       351.22112
_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 0.60358 0.25065 0.11847 1.00000
  Sn2 Sn 0.11847 0.60358 0.25065 1.00000
  Sn3 Sn 0.25065 0.11847 0.60358 1.00000
  Sn4 Sn 0.39642 0.74935 0.88153 1.00000
  Sn5 Sn 0.88153 0.39642 0.74935 1.00000
  Sn6 Sn 0.74935 0.88153 0.39642 1.00000
  Au1 Au 0.35170 0.35170 0.35170 1.00000
  Au2 Au 0.64830 0.64830 0.64830 1.00000
  Au3 Au 0.26035 0.37791 0.95452 1.00000
  Au4 Au 0.95452 0.26035 0.37791 1.00000
  Au5 Au 0.37791 0.95452 0.26035 1.00000
  Au6 Au 0.73965 0.62209 0.04548 1.00000
  Au7 Au 0.04548 0.73965 0.62209 1.00000
  Au8 Au 0.62209 0.04548 0.73965 1.00000
Get direct link