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Np(AlH2)4

Alexandria ALEX

Alex-ID: agm007338765 · Space group: C2/m (#12)

Basic Information

Formula
Np(AlH2)4
Alex-ID
agm007338765
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.12
ų
Cell a
5.5548
Å
Cell b
5.5548
Å
Cell c
5.6739
Å
α angle
75.65
°
β angle
75.65
°
γ angle
55.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(AlH2)4
Np
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2553
eV/atom
Formation energy
0.0857
eV/atom
Corrected total energy
-52.7270
eV
Raw total energy
-52.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1960
Total magnetisation
4.2957
μB

Additional Information

Prototype ID

AB4C8_361_spg2

Decomposition

AlH3 Al NpH3

Computed at

2024-02-09 01:45:17

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: agm007338765).

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 agm007338765
data_agm007338765
_cell_length_a     5.55481
_cell_length_b     5.55481
_cell_length_c     5.67385
_cell_angle_alpha  75.64617
_cell_angle_beta   75.64617
_cell_angle_gamma  55.26151
_cell_volume       138.12019
_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
  Al1 Al 0.24756 0.75244 0.00000 1.00000
  Al2 Al 0.75244 0.24756 0.00000 1.00000
  Al3 Al 0.16777 0.16777 0.57230 1.00000
  Al4 Al 0.83223 0.83223 0.42770 1.00000
  H1 H 0.52885 0.08513 0.64961 1.00000
  H2 H 0.08513 0.52885 0.64961 1.00000
  H3 H 0.39864 0.39864 0.90060 1.00000
  H4 H 0.12059 0.12059 0.00231 1.00000
  H5 H 0.87941 0.87941 0.99769 1.00000
  H6 H 0.60136 0.60136 0.09940 1.00000
  H7 H 0.91487 0.47115 0.35039 1.00000
  H8 H 0.47115 0.91487 0.35039 1.00000
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