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Np4U2P3

Alexandria ALEX

Alex-ID: agm005659031 · Space group: C2/m (#12)

Basic Information

Formula
Np4U2P3
Alex-ID
agm005659031
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.42
ų
Cell a
4.4979
Å
Cell b
5.0444
Å
Cell c
7.9571
Å
α angle
83.80
°
β angle
90.00
°
γ angle
63.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4U2P3
Np
4.00 · 44.4%
U
2.00 · 22.2%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.6341
eV/atom
Corrected total energy
-96.2758
eV
Raw total energy
-96.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1564
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C4_273_spg12

Decomposition

U2P Np2P

Computed at

2023-06-30 21:13:30.280222

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: agm005659031).

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 agm005659031
data_agm005659031
_cell_length_a     4.49787
_cell_length_b     5.04438
_cell_length_c     7.95712
_cell_angle_alpha  83.80322
_cell_angle_beta   90.00034
_cell_angle_gamma  63.52195
_cell_volume       160.42157
_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 0.31741 0.36514 0.00480 1.00000
  Np2 Np 0.99066 0.01864 0.34603 1.00000
  Np3 Np 0.00934 0.98136 0.65397 1.00000
  Np4 Np 0.68259 0.63486 0.99520 1.00000
  U1 U 0.65311 0.69378 0.67314 1.00000
  U2 U 0.34689 0.30622 0.32686 1.00000
  P1 P 0.66707 0.66584 0.33161 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.33293 0.33416 0.66839 1.00000
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