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NpAlZn11

Alexandria ALEX

Alex-ID: agm005702702 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NpAlZn11
Alex-ID
agm005702702
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.01
ų
Cell a
5.2695
Å
Cell b
6.8065
Å
Cell c
6.8320
Å
α angle
81.31
°
β angle
67.32
°
γ angle
66.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAlZn11
Np
1.00 · 7.7%
Al
1.00 · 7.7%
Zn
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.0426
eV/atom
Corrected total energy
-31.3006
eV
Raw total energy
-31.3006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
10.4472
Total magnetisation
4.4420
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Np2AlZn16 Al3Zn4 NpZn12

Computed at

2023-06-29 14:16:28.673309

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: agm005702702).

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 agm005702702
data_agm005702702
_cell_length_a     5.26946
_cell_length_b     6.80649
_cell_length_c     6.83204
_cell_angle_alpha  81.30834
_cell_angle_beta   67.31632
_cell_angle_gamma  66.92989
_cell_volume       208.00578
_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
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.28139 0.21420 0.21722 1.00000
  Zn2 Zn 0.71861 0.78580 0.78278 1.00000
  Zn3 Zn 0.50139 0.78580 0.21722 1.00000
  Zn4 Zn 0.49861 0.21420 0.78278 1.00000
  Zn5 Zn 0.35267 0.64729 0.64608 1.00000
  Zn6 Zn 0.64733 0.35271 0.35392 1.00000
  Zn7 Zn 0.00125 0.35271 0.64608 1.00000
  Zn8 Zn 0.99875 0.64729 0.35392 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
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