Navigation

HEAS Data Platform · Materials Science Database

NpP5

Alexandria ALEX

Alex-ID: agm002232668 · Space group: P2_1/m (#11)

Basic Information

Formula
NpP5
Alex-ID
agm002232668
Elements
2
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
214.59
ų
Cell a
4.4585
Å
Cell b
5.4295
Å
Cell c
9.4726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpP5
Np
2.00 · 16.7%
P
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.2866
eV/atom
Corrected total energy
-83.4192
eV
Raw total energy
-83.4192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
12.0925
Total magnetisation
7.5327
μB

Additional Information

Prototype ID

AB5_45_spg11

Decomposition

NpP2 P

Computed at

2018-07-21 22:17:12

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: agm002232668).

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 agm002232668
data_agm002232668
_cell_length_a     4.45852
_cell_length_b     5.42948
_cell_length_c     9.47265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.63975
_cell_volume       214.59082
_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 0.10283 0.41956 0.25000 1.00000
  Np2 Np 0.89717 0.58044 0.75000 1.00000
  P1 P 0.24544 0.95743 0.25000 1.00000
  P2 P 0.75456 0.04257 0.75000 1.00000
  P3 P 0.63686 0.99033 0.40275 1.00000
  P4 P 0.36314 0.00967 0.90275 1.00000
  P5 P 0.36314 0.00967 0.59725 1.00000
  P6 P 0.63686 0.99033 0.09725 1.00000
  P7 P 0.71441 0.61126 0.43725 1.00000
  P8 P 0.28559 0.38874 0.93725 1.00000
  P9 P 0.28559 0.38874 0.56275 1.00000
  P10 P 0.71441 0.61126 0.06275 1.00000
Get direct link