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Np2U4P3

Alexandria ALEX

Alex-ID: agm005657216 · Space group: C2/c (#15)

Basic Information

Formula
Np2U4P3
Alex-ID
agm005657216
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
349.90
ų
Cell a
5.8931
Å
Cell b
7.9107
Å
Cell c
7.9107
Å
α angle
79.79
°
β angle
78.24
°
γ angle
78.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2U4P3
Np
4.00 · 22.2%
U
8.00 · 44.4%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2344
eV/atom
Formation energy
-0.4989
eV/atom
Corrected total energy
-183.5070
eV
Raw total energy
-183.5070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
35.5567
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_430_spg15

Decomposition

U2P Np2P

Computed at

2023-06-27 23:28:43.674399

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: agm005657216).

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 agm005657216
data_agm005657216
_cell_length_a     5.89310
_cell_length_b     7.91074
_cell_length_c     7.91074
_cell_angle_alpha  79.78929
_cell_angle_beta   78.23842
_cell_angle_gamma  78.23842
_cell_volume       349.90422
_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 0.59720 0.42745 0.17880 1.00000
  Np2 Np 0.90280 0.82120 0.57255 1.00000
  Np3 Np 0.40280 0.57255 0.82120 1.00000
  Np4 Np 0.09720 0.17880 0.42745 1.00000
  U1 U 0.49384 0.26510 0.96300 1.00000
  U2 U 0.00616 0.03700 0.73490 1.00000
  U3 U 0.50616 0.73490 0.03700 1.00000
  U4 U 0.99384 0.96300 0.26510 1.00000
  U5 U 0.97058 0.47094 0.25082 1.00000
  U6 U 0.52942 0.74918 0.52906 1.00000
  U7 U 0.02942 0.52906 0.74918 1.00000
  U8 U 0.47058 0.25082 0.47094 1.00000
  P1 P 0.99010 0.23974 0.99531 1.00000
  P2 P 0.50990 0.00469 0.76026 1.00000
  P3 P 0.00990 0.76026 0.00469 1.00000
  P4 P 0.49010 0.99531 0.23974 1.00000
  P5 P 0.75000 0.38268 0.61732 1.00000
  P6 P 0.25000 0.61732 0.38268 1.00000
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