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NpCu3P2

Alexandria ALEX

Alex-ID: agm005807943 · Space group: Immm (#71)

Basic Information

Formula
NpCu3P2
Alex-ID
agm005807943
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
184.77
ų
Cell a
3.7064
Å
Cell b
7.4483
Å
Cell c
7.4482
Å
α angle
70.62
°
β angle
75.62
°
γ angle
75.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCu3P2
Np
2.00 · 16.7%
Cu
6.00 · 50.0%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.1970
eV/atom
Corrected total energy
-74.8440
eV
Raw total energy
-74.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
12.0045
Total magnetisation
7.2577
μB

Additional Information

Prototype ID

AB2C3_2881_spg12

Decomposition

Np(CuP)2 Cu

Computed at

2023-08-29 20:18:56.862021

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: agm005807943).

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 agm005807943
data_agm005807943
_cell_length_a     3.70642
_cell_length_b     7.44831
_cell_length_c     7.44818
_cell_angle_alpha  70.62486
_cell_angle_beta   75.61938
_cell_angle_gamma  75.61990
_cell_volume       184.77122
_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 0.88245 0.11695 0.11699 1.00000
  Np2 Np 0.11755 0.88305 0.88301 1.00000
  Cu1 Cu 0.32476 0.48749 0.86338 1.00000
  Cu2 Cu 0.99996 0.35821 0.64187 1.00000
  Cu3 Cu 0.67520 0.13666 0.51252 1.00000
  Cu4 Cu 0.32480 0.86334 0.48748 1.00000
  Cu5 Cu 0.00004 0.64179 0.35813 1.00000
  Cu6 Cu 0.67524 0.51251 0.13662 1.00000
  P1 P 0.49999 0.19220 0.80782 1.00000
  P2 P 0.50001 0.80780 0.19218 1.00000
  P3 P 0.80725 0.69327 0.69325 1.00000
  P4 P 0.19275 0.30673 0.30675 1.00000
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