Navigation

HEAS Data Platform · Materials Science Database

Np(CuP)3

Alexandria ALEX

Alex-ID: agm005961180 · Space group: P6_3/m (#176)

Basic Information

Formula
Np(CuP)3
Alex-ID
agm005961180
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
270.53
ų
Cell a
3.8044
Å
Cell b
9.0626
Å
Cell c
9.0613
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(CuP)3
Np
2.00 · 14.3%
Cu
6.00 · 42.9%
P
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.2263
eV/atom
Corrected total energy
-86.4683
eV
Raw total energy
-86.4683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.3660
Total magnetisation
5.6251
μB

Additional Information

Prototype ID

AB3C3_174_spg176

Decomposition

Np(CuP)2 CuP2 Cu

Computed at

2023-08-07 21:22:24.922392

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: agm005961180).

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 agm005961180
data_agm005961180
_cell_length_a     3.80436
_cell_length_b     9.06262
_cell_length_c     9.06134
_cell_angle_alpha  120.00900
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.53257
_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 0.25000 0.66663 0.33336 1.00000
  Np2 Np 0.75000 0.33337 0.66664 1.00000
  Cu1 Cu 0.25000 0.59779 0.95737 1.00000
  Cu2 Cu 0.25000 0.04265 0.64039 1.00000
  Cu3 Cu 0.25000 0.35949 0.40213 1.00000
  Cu4 Cu 0.75000 0.40221 0.04263 1.00000
  Cu5 Cu 0.75000 0.95735 0.35961 1.00000
  Cu6 Cu 0.75000 0.64051 0.59787 1.00000
  P1 P 0.25000 0.11532 0.41734 1.00000
  P2 P 0.25000 0.58261 0.69794 1.00000
  P3 P 0.25000 0.30206 0.88463 1.00000
  P4 P 0.75000 0.88468 0.58266 1.00000
  P5 P 0.75000 0.41739 0.30206 1.00000
  P6 P 0.75000 0.69794 0.11537 1.00000
Get direct link