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NpAl3H4

Alexandria ALEX

Alex-ID: agm006457220 · Space group: Pm-3n (#223)

Basic Information

Formula
NpAl3H4
Alex-ID
agm006457220
Elements
3
Sites
16
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
174.13
ų
Cell a
5.5841
Å
Cell b
5.5841
Å
Cell c
5.5841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl3H4
Np
2.00 · 12.5%
Al
6.00 · 37.5%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2573
eV/atom
Formation energy
0.0612
eV/atom
Corrected total energy
-73.2936
eV
Raw total energy
-73.2936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0672
Total magnetisation
9.9893
μB

Additional Information

Prototype ID

AB3C4_76_spg223

Decomposition

AlH3 Al NpH3

Computed at

2024-02-27 15:05:37.717113

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: agm006457220).

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 agm006457220
data_agm006457220
_cell_length_a     5.58414
_cell_length_b     5.58414
_cell_length_c     5.58414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.12811
_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 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.75000 1.00000
  Al2 Al 0.50000 0.00000 0.25000 1.00000
  Al3 Al 0.75000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.75000 0.50000 1.00000
  Al5 Al 0.00000 0.25000 0.50000 1.00000
  Al6 Al 0.25000 0.50000 0.00000 1.00000
  H1 H 0.75000 0.75000 0.75000 1.00000
  H2 H 0.75000 0.25000 0.75000 1.00000
  H3 H 0.75000 0.75000 0.25000 1.00000
  H4 H 0.75000 0.25000 0.25000 1.00000
  H5 H 0.25000 0.75000 0.75000 1.00000
  H6 H 0.25000 0.75000 0.25000 1.00000
  H7 H 0.25000 0.25000 0.75000 1.00000
  H8 H 0.25000 0.25000 0.25000 1.00000
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