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NpZn11Cu

Alexandria ALEX

Alex-ID: agm005698189 · Space group: C2/m (#12)

Basic Information

Formula
NpZn11Cu
Alex-ID
agm005698189
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.80
ų
Cell a
5.1126
Å
Cell b
6.7940
Å
Cell c
6.8110
Å
α angle
82.04
°
β angle
67.96
°
γ angle
68.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn11Cu
Np
1.00 · 7.7%
Zn
11.00 · 84.6%
Cu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.0397
eV/atom
Corrected total energy
-31.6766
eV
Raw total energy
-31.6766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
13.8870
Total magnetisation
4.3689
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Zn35Cu17 Zn3Cu Np2Zn17

Computed at

2023-06-29 14:48:10.424188

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: agm005698189).

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 agm005698189
data_agm005698189
_cell_length_a     5.11263
_cell_length_b     6.79396
_cell_length_c     6.81099
_cell_angle_alpha  82.03653
_cell_angle_beta   67.95580
_cell_angle_gamma  68.33815
_cell_volume       203.79834
_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 0.28851 0.21850 0.21382 1.00000
  Zn2 Zn 0.71149 0.78150 0.78618 1.00000
  Zn3 Zn 0.49767 0.78150 0.21382 1.00000
  Zn4 Zn 0.50233 0.21850 0.78618 1.00000
  Zn5 Zn 0.36116 0.64343 0.65085 1.00000
  Zn6 Zn 0.63884 0.35657 0.34915 1.00000
  Zn7 Zn 0.98799 0.35657 0.65085 1.00000
  Zn8 Zn 0.01201 0.64343 0.34915 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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