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NpSi3Pt

Alexandria ALEX

Alex-ID: agm002241024 · Space group: I4mm (#107)

Basic Information

Formula
NpSi3Pt
Alex-ID
agm002241024
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
86.77
ų
Cell a
4.2520
Å
Cell b
4.2518
Å
Cell c
5.6638
Å
α angle
112.06
°
β angle
112.06
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSi3Pt
Np
1.00 · 20.0%
Si
3.00 · 60.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.4863
eV/atom
Corrected total energy
-37.7291
eV
Raw total energy
-37.7291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
11.0734
Total magnetisation
3.9555
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

NpSi3 Np2Si5Pt3 Si

Computed at

2023-03-26 20:10:31.521100

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: agm002241024).

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 agm002241024
data_agm002241024
_cell_length_a     4.25197
_cell_length_b     4.25183
_cell_length_c     5.66377
_cell_angle_alpha  112.05661
_cell_angle_beta   112.05757
_cell_angle_gamma  89.96867
_cell_volume       86.76943
_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 0.57992 0.57992 0.15942 1.00000
  Si1 Si 0.84876 0.34861 0.69746 1.00000
  Si2 Si 0.34864 0.84878 0.69748 1.00000
  Si3 Si 0.98532 0.98532 0.97081 1.00000
  Pt1 Pt 0.23258 0.23259 0.46500 1.00000
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