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Np5Fe2H

Alexandria ALEX

Alex-ID: agm006409356 · Space group: Cmcm (#63)

Basic Information

Formula
Np5Fe2H
Alex-ID
agm006409356
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
250.77
ų
Cell a
13.0137
Å
Cell b
4.7295
Å
Cell c
4.7294
Å
α angle
120.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5Fe2H
Np
10.00 · 62.5%
Fe
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
0.1280
eV/atom
Corrected total energy
-167.6900
eV
Raw total energy
-167.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.1235
Total magnetisation
0.6223
μB

Additional Information

Prototype ID

AB2C5_726_spg63

Decomposition

NpFe Np NpH3

Computed at

2024-03-04 04:41:36.999512

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: agm006409356).

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 agm006409356
data_agm006409356
_cell_length_a     13.01371
_cell_length_b     4.72950
_cell_length_c     4.72937
_cell_angle_alpha  120.51472
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.76914
_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 0.87981 0.79008 0.20992 1.00000
  Np2 Np 0.62019 0.79008 0.20992 1.00000
  Np3 Np 0.41692 0.56904 0.43094 1.00000
  Np4 Np 0.08308 0.56904 0.43094 1.00000
  Np5 Np 0.25000 0.99221 0.00771 1.00000
  Np6 Np 0.75000 0.00779 0.99229 1.00000
  Np7 Np 0.58308 0.43096 0.56906 1.00000
  Np8 Np 0.91692 0.43096 0.56906 1.00000
  Np9 Np 0.12019 0.20992 0.79008 1.00000
  Np10 Np 0.37981 0.20992 0.79008 1.00000
  Fe1 Fe 0.43759 0.87991 0.12010 1.00000
  Fe2 Fe 0.06241 0.87991 0.12010 1.00000
  Fe3 Fe 0.56241 0.12009 0.87990 1.00000
  Fe4 Fe 0.93759 0.12009 0.87990 1.00000
  H1 H 0.75000 0.57110 0.42905 1.00000
  H2 H 0.25000 0.42890 0.57095 1.00000
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