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HEAS Data Platform · Materials Science Database

NpZn11Fe

Alexandria ALEX

Alex-ID: agm005702883 · Space group: C2/m (#12)

Basic Information

Formula
NpZn11Fe
Alex-ID
agm005702883
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.78
ų
Cell a
5.0976
Å
Cell b
6.7834
Å
Cell c
6.8117
Å
α angle
82.01
°
β angle
68.03
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn11Fe
Np
1.00 · 7.7%
Zn
11.00 · 84.6%
Fe
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-35.5154
eV
Raw total energy
-35.5154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.2908
Total magnetisation
6.6035
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Zn10Fe3 Zn9Fe4 Np2Zn17

Computed at

2023-06-29 14:50:42.013046

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: agm005702883).

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 agm005702883
data_agm005702883
_cell_length_a     5.09760
_cell_length_b     6.78336
_cell_length_c     6.81172
_cell_angle_alpha  82.00548
_cell_angle_beta   68.02646
_cell_angle_gamma  68.18010
_cell_volume       202.78164
_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 0.28752 0.21936 0.21523 1.00000
  Zn2 Zn 0.71248 0.78064 0.78477 1.00000
  Zn3 Zn 0.49724 0.78064 0.21523 1.00000
  Zn4 Zn 0.50276 0.21936 0.78477 1.00000
  Zn5 Zn 0.36820 0.64194 0.65647 1.00000
  Zn6 Zn 0.63180 0.35806 0.34353 1.00000
  Zn7 Zn 0.97533 0.35806 0.65647 1.00000
  Zn8 Zn 0.02467 0.64194 0.34353 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
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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