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NpSnAuN

Alexandria ALEX

Alex-ID: agm005203445 · Space group: P4/nmm (#129)

Basic Information

Formula
NpSnAuN
Alex-ID
agm005203445
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
158.48
ų
Cell a
3.9721
Å
Cell b
3.9721
Å
Cell c
10.0448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSnAuN
Np
2.00 · 25.0%
Sn
2.00 · 25.0%
Au
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.6604
eV/atom
Corrected total energy
-61.6299
eV
Raw total energy
-61.6299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.8650
Total magnetisation
5.8650
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

SnAu NpN

Computed at

2022-07-10 15:52:43.520682

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: agm005203445).

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 agm005203445
data_agm005203445
_cell_length_a     3.97214
_cell_length_b     3.97214
_cell_length_c     10.04477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.48499
_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 0.50000 0.89424 1.00000
  Np2 Np 0.50000 0.00000 0.10576 1.00000
  Sn1 Sn 0.50000 0.00000 0.70849 1.00000
  Sn2 Sn 0.00000 0.50000 0.29151 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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