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Np2PS

Alexandria ALEX

Alex-ID: agm014157989 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Np2PS
Alex-ID
agm014157989
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
173.22
ų
Cell a
6.8290
Å
Cell b
6.8290
Å
Cell c
6.8290
Å
α angle
131.84
°
β angle
131.84
°
γ angle
70.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2PS
Np
4.00 · 50.0%
P
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.3054
eV/atom
Corrected total energy
-81.2804
eV
Raw total energy
-79.9535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.0140
Total magnetisation
15.9421
μB

Additional Information

Prototype ID

ABC2_7576_spg15

Decomposition

Np2PS

Computed at

2025-03-12 23:06:56

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: agm014157989).

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 agm014157989
data_agm014157989
_cell_length_a     6.82898
_cell_length_b     6.82898
_cell_length_c     6.82898
_cell_angle_alpha  131.83658
_cell_angle_beta   131.83658
_cell_angle_gamma  70.48726
_cell_volume       173.21972
_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 0.49990 0.99990 0.50000 1.00000
  Np2 Np 0.74990 0.74990 0.00000 1.00000
  Np3 Np 0.00010 0.50010 0.50000 1.00000
  Np4 Np 0.25010 0.25010 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
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