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Np5(FeH)2

Alexandria ALEX

Alex-ID: agm007013495 · Space group: P-1 (#2)

Basic Information

Formula
Np5(FeH)2
Alex-ID
agm007013495
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.83
ų
Cell a
5.0594
Å
Cell b
4.6344
Å
Cell c
7.6713
Å
α angle
75.52
°
β angle
73.65
°
γ angle
75.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(FeH)2
Np
5.00 · 55.6%
Fe
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.5715
eV/atom
Formation energy
0.4491
eV/atom
Corrected total energy
-84.0665
eV
Raw total energy
-84.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.1522
Total magnetisation
9.2261
μB

Additional Information

Prototype ID

A2B2C5_328_spg12

Decomposition

NpFe Np NpH3

Computed at

2024-03-15 17:12:45.242845

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: agm007013495).

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 agm007013495
data_agm007013495
_cell_length_a     5.05940
_cell_length_b     4.63437
_cell_length_c     7.67126
_cell_angle_alpha  75.52409
_cell_angle_beta   73.65384
_cell_angle_gamma  75.30589
_cell_volume       163.83414
_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 0.35548 0.41904 0.65009 1.00000
  Np2 Np 0.64452 0.58096 0.34991 1.00000
  Np3 Np 0.73676 0.95820 0.74410 1.00000
  Np4 Np 0.26324 0.04180 0.25590 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.71171 0.08106 0.36749 1.00000
  Fe2 Fe 0.28829 0.91894 0.63251 1.00000
  H1 H 0.37752 0.23072 0.94134 1.00000
  H2 H 0.62248 0.76928 0.05866 1.00000
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