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Np2Al2H5

Alexandria ALEX

Alex-ID: agm007139728 · Space group: Imma (#74)

Basic Information

Formula
Np2Al2H5
Alex-ID
agm007139728
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
197.83
ų
Cell a
9.7069
Å
Cell b
9.7069
Å
Cell c
9.7069
Å
α angle
152.80
°
β angle
151.70
°
γ angle
39.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Al2H5
Np
4.00 · 22.2%
Al
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2446
eV/atom
Formation energy
-0.0391
eV/atom
Corrected total energy
-99.8456
eV
Raw total energy
-99.8456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
23.4815
Total magnetisation
17.5459
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

NpAl3 Al NpH3

Computed at

2024-10-21 20:44:59.653853

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: agm007139728).

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 agm007139728
data_agm007139728
_cell_length_a     9.70688
_cell_length_b     9.70688
_cell_length_c     9.70688
_cell_angle_alpha  152.80386
_cell_angle_beta   151.69595
_cell_angle_gamma  39.65590
_cell_volume       197.83299
_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 0.86784 0.36978 0.49806 1.00000
  Np2 Np 0.13216 0.63022 0.50194 1.00000
  Np3 Np 0.37172 0.86978 0.50194 1.00000
  Np4 Np 0.62828 0.13022 0.49806 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.67992 0.75000 0.92992 1.00000
  Al4 Al 0.32008 0.25000 0.07008 1.00000
  H1 H 0.80602 0.80602 0.50000 1.00000
  H2 H 0.19398 0.69398 0.00000 1.00000
  H3 H 0.80602 0.30602 0.00000 1.00000
  H4 H 0.19398 0.19398 0.50000 1.00000
  H5 H 0.84646 0.85023 0.99623 1.00000
  H6 H 0.15354 0.14977 0.00377 1.00000
  H7 H 0.35399 0.35023 0.00377 1.00000
  H8 H 0.64601 0.64977 0.99623 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.50000 0.00000 1.00000
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