Navigation

HEAS Data Platform · Materials Science Database

NpZn2Cu3

Alexandria ALEX

Alex-ID: agm034360471 · Space group: P6/mmm (#191)

Basic Information

Formula
NpZn2Cu3
Alex-ID
agm034360471
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
96.55
ų
Cell a
5.2530
Å
Cell b
5.2530
Å
Cell c
4.0401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2Cu3
Np
1.00 · 16.7%
Zn
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
0.1074
eV/atom
Corrected total energy
-27.3323
eV
Raw total energy
-27.3323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4270
Total magnetisation
4.8413
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

Zn8Cu5 Np Cu

Computed at

2025-04-13 18:54:02

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: agm034360471).

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 agm034360471
data_agm034360471
_cell_length_a     5.25298
_cell_length_b     5.25298
_cell_length_c     4.04010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.54586
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66667 0.33333 0.00000 1.00000
  Zn2 Zn 0.33333 0.66667 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
Get direct link