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NpAl5H7

Alexandria ALEX

Alex-ID: agm007352872 · Space group: P1 (#1)

Basic Information

Formula
NpAl5H7
Alex-ID
agm007352872
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.44
ų
Cell a
5.7493
Å
Cell b
5.1108
Å
Cell c
5.8673
Å
α angle
66.37
°
β angle
62.01
°
γ angle
63.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl5H7
Np
1.00 · 7.7%
Al
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-54.3084
eV
Raw total energy
-54.3084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
6.5061
Total magnetisation
3.2973
μB

Additional Information

Prototype ID

AB5C7_279_spg1

Decomposition

AlH3 Al NpH3

Computed at

2024-02-08 04:57:03

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: agm007352872).

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 agm007352872
data_agm007352872
_cell_length_a     5.74935
_cell_length_b     5.11078
_cell_length_c     5.86730
_cell_angle_alpha  66.36952
_cell_angle_beta   62.00861
_cell_angle_gamma  63.78880
_cell_volume       132.44228
_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 0.35837 0.25631 0.97127 1.00000
  Al1 Al 0.77607 0.59995 0.88677 1.00000
  Al2 Al 0.41535 0.00711 0.53544 1.00000
  Al3 Al 0.98402 0.95559 0.95900 1.00000
  Al4 Al 0.88953 0.31214 0.50664 1.00000
  Al5 Al 0.27365 0.63232 0.37381 1.00000
  H1 H 0.51786 0.56010 0.57735 1.00000
  H2 H 0.11843 0.59896 0.16322 1.00000
  H3 H 0.64550 0.08395 0.61666 1.00000
  H4 H 0.89715 0.66856 0.52869 1.00000
  H5 H 0.08877 0.99035 0.19647 1.00000
  H6 H 0.63959 0.98282 0.20797 1.00000
  H7 H 0.90897 0.38747 0.17312 1.00000
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