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Np4PS3

Alexandria ALEX

Alex-ID: agm006017262 · Space group: P2/c (#13)

Basic Information

Formula
Np4PS3
Alex-ID
agm006017262
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
340.93
ų
Cell a
6.7970
Å
Cell b
6.7835
Å
Cell c
7.8413
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4PS3
Np
8.00 · 50.0%
P
2.00 · 12.5%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.5044
eV/atom
Corrected total energy
-163.1812
eV
Raw total energy
-159.2004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
55.1003
Total magnetisation
32.2224
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Np4PS3

Computed at

2023-10-03 15:03:51.284475

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: agm006017262).

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 agm006017262
data_agm006017262
_cell_length_a     6.79697
_cell_length_b     6.78346
_cell_length_c     7.84127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.43850
_cell_volume       340.92951
_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 0.00023 0.25030 0.62467 1.00000
  Np2 Np 0.49990 0.25031 0.87493 1.00000
  Np3 Np 0.50023 0.25030 0.37533 1.00000
  Np4 Np 0.99990 0.25031 0.12507 1.00000
  Np5 Np 0.00010 0.74969 0.87493 1.00000
  Np6 Np 0.49977 0.74970 0.62467 1.00000
  Np7 Np 0.50010 0.74969 0.12507 1.00000
  Np8 Np 0.99977 0.74970 0.37533 1.00000
  P1 P 0.75000 0.00000 0.87426 1.00000
  P2 P 0.25000 0.00000 0.12574 1.00000
  S1 S 0.75000 0.00000 0.37527 1.00000
  S2 S 0.25000 0.00000 0.62473 1.00000
  S3 S 0.75000 0.50000 0.62494 1.00000
  S4 S 0.75000 0.50000 0.12539 1.00000
  S5 S 0.25000 0.50000 0.37506 1.00000
  S6 S 0.25000 0.50000 0.87461 1.00000
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