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NpZn2Fe

Alexandria ALEX

Alex-ID: agm005806380 · Space group: Cmcm (#63)

Basic Information

Formula
NpZn2Fe
Alex-ID
agm005806380
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
127.79
ų
Cell a
3.1085
Å
Cell b
9.0964
Å
Cell c
4.7803
Å
α angle
90.00
°
β angle
109.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2Fe
Np
2.00 · 25.0%
Zn
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.0264
eV/atom
Corrected total energy
-48.1313
eV
Raw total energy
-48.1313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8388
Total magnetisation
4.8920
μB

Additional Information

Prototype ID

ABC2_199_spg11

Decomposition

Np2Zn17 Fe NpFe

Computed at

2023-07-12 02:11:15.934438

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: agm005806380).

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 agm005806380
data_agm005806380
_cell_length_a     3.10846
_cell_length_b     9.09641
_cell_length_c     4.78031
_cell_angle_alpha  90.00001
_cell_angle_beta   109.02135
_cell_angle_gamma  90.00000
_cell_volume       127.78667
_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 0.94108 0.25000 0.38223 1.00000
  Np2 Np 0.05892 0.75000 0.61777 1.00000
  Zn1 Zn 0.35733 0.53493 0.21450 1.00000
  Zn2 Zn 0.64267 0.46507 0.78550 1.00000
  Zn3 Zn 0.35733 0.96507 0.21450 1.00000
  Zn4 Zn 0.64267 0.03493 0.78550 1.00000
  Fe1 Fe 0.77817 0.75000 0.05674 1.00000
  Fe2 Fe 0.22183 0.25000 0.94326 1.00000
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