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NpSi3Pt

Alexandria ALEX

Alex-ID: agm003715744 · Space group: Cmcm (#63)

Basic Information

Formula
NpSi3Pt
Alex-ID
agm003715744
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.72
ų
Cell a
4.1474
Å
Cell b
6.2066
Å
Cell c
8.0723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSi3Pt
Np
2.00 · 20.0%
Si
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1880
eV/atom
Formation energy
-0.3039
eV/atom
Corrected total energy
-73.6350
eV
Raw total energy
-73.6350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.8853
Total magnetisation
7.6306
μB

Additional Information

Prototype ID

ABC3_3935_spg63

Decomposition

NpSi3 Np2Si5Pt3 Si

Computed at

2022-04-17 22:20:03.706390

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: agm003715744).

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 agm003715744
data_agm003715744
_cell_length_a     4.14739
_cell_length_b     6.20659
_cell_length_c     8.07226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.62512
_cell_volume       195.71902
_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 0.99084 0.48204 0.75000 1.00000
  Np2 Np 0.00916 0.51796 0.25000 1.00000
  Si1 Si 0.40127 0.30563 0.00432 1.00000
  Si2 Si 0.59873 0.69437 0.99568 1.00000
  Si3 Si 0.40127 0.30563 0.49568 1.00000
  Si4 Si 0.59873 0.69437 0.50432 1.00000
  Si5 Si 0.29701 0.09459 0.75000 1.00000
  Si6 Si 0.70299 0.90541 0.25000 1.00000
  Pt1 Pt 0.70202 0.90567 0.75000 1.00000
  Pt2 Pt 0.29798 0.09433 0.25000 1.00000
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