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Np4SiP

Alexandria ALEX

Alex-ID: agm005939072 · Space group: Immm (#71)

Basic Information

Formula
Np4SiP
Alex-ID
agm005939072
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
105.48
ų
Cell a
3.5172
Å
Cell b
6.4056
Å
Cell c
6.4056
Å
α angle
119.40
°
β angle
74.07
°
γ angle
74.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4SiP
Np
4.00 · 66.7%
Si
1.00 · 16.7%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2845
eV/atom
Formation energy
-0.2496
eV/atom
Corrected total energy
-64.0936
eV
Raw total energy
-64.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
-1.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_467_spg44

Decomposition

Np2P Np2Si

Computed at

2023-07-31 08:51:11.939897

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: agm005939072).

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 agm005939072
data_agm005939072
_cell_length_a     3.51721
_cell_length_b     6.40559
_cell_length_c     6.40559
_cell_angle_alpha  119.40327
_cell_angle_beta   74.06525
_cell_angle_gamma  74.06526
_cell_volume       105.48019
_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 0.75179 0.57329 0.92307 1.00000
  Np2 Np 0.75179 0.92307 0.57329 1.00000
  Np3 Np 0.24815 0.42671 0.07693 1.00000
  Np4 Np 0.24815 0.07693 0.42671 1.00000
  Si1 Si 0.99997 0.00000 0.00000 1.00000
  P1 P 0.49997 0.50000 0.50000 1.00000
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