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NpAl2H6Se

Alexandria ALEX

Alex-ID: agm007692831 · Space group: C2/m (#12)

Basic Information

Formula
NpAl2H6Se
Alex-ID
agm007692831
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.68
ų
Cell a
3.7820
Å
Cell b
5.9946
Å
Cell c
5.9938
Å
α angle
53.98
°
β angle
72.80
°
γ angle
72.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl2H6Se
Np
1.00 · 10.0%
Al
2.00 · 20.0%
H
6.00 · 60.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.2351
eV/atom
Corrected total energy
-45.7118
eV
Raw total energy
-45.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
3.9971
Total magnetisation
4.1762
μB

Additional Information

Prototype ID

ABC2D6_617_spg1

Decomposition

NpHSe AlH3 Al

Computed at

2025-05-27 17:47:05

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: agm007692831).

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 agm007692831
data_agm007692831
_cell_length_a     3.78202
_cell_length_b     5.99465
_cell_length_c     5.99375
_cell_angle_alpha  53.97980
_cell_angle_beta   72.79904
_cell_angle_gamma  72.80083
_cell_volume       103.68048
_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 0.43546 0.21471 0.21474 1.00000
  Al2 Al 0.56454 0.78529 0.78526 1.00000
  H1 H 0.30964 0.49254 0.89274 1.00000
  H2 H 0.30976 0.89278 0.49246 1.00000
  H3 H 0.88141 0.62402 0.62403 1.00000
  H4 H 0.69036 0.50746 0.10726 1.00000
  H5 H 0.69024 0.10722 0.50754 1.00000
  H6 H 0.11859 0.37598 0.37597 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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