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NpAl2AsH6

Alexandria ALEX

Alex-ID: agm008017149 · Space group: C2/c (#15)

Basic Information

Formula
NpAl2AsH6
Alex-ID
agm008017149
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.94
ų
Cell a
7.1092
Å
Cell b
7.1092
Å
Cell c
5.7093
Å
α angle
78.13
°
β angle
78.13
°
γ angle
125.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl2AsH6
Np
2.00 · 10.0%
Al
4.00 · 20.0%
As
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-92.9659
eV
Raw total energy
-92.9659
eV

Electronic Structure

Indirect band gap
0.2672
eV
Direct band gap
0.2672
eV
DOS at Fermi level
2.6037
Total magnetisation
8.0015
μB

Additional Information

Prototype ID

ABC2D6_705_spg15

Decomposition

AlH3 NpH3 AlAs

Computed at

2024-02-08 22:58:44

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: agm008017149).

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 agm008017149
data_agm008017149
_cell_length_a     7.10919
_cell_length_b     7.10919
_cell_length_c     5.70928
_cell_angle_alpha  78.12720
_cell_angle_beta   78.12720
_cell_angle_gamma  125.19199
_cell_volume       210.93974
_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 0.82056 0.17944 0.75000 1.00000
  Np2 Np 0.17944 0.82056 0.25000 1.00000
  Al1 Al 0.13026 0.33549 0.14496 1.00000
  Al2 Al 0.66451 0.86974 0.35504 1.00000
  Al3 Al 0.86974 0.66451 0.85504 1.00000
  Al4 Al 0.33549 0.13026 0.64496 1.00000
  As1 As 0.30156 0.69844 0.75000 1.00000
  As2 As 0.69844 0.30156 0.25000 1.00000
  H1 H 0.09649 0.93243 0.54814 1.00000
  H2 H 0.06757 0.90351 0.95186 1.00000
  H3 H 0.90351 0.06757 0.45186 1.00000
  H4 H 0.93243 0.09649 0.04814 1.00000
  H5 H 0.23707 0.29284 0.62830 1.00000
  H6 H 0.70716 0.76293 0.87170 1.00000
  H7 H 0.76293 0.70716 0.37170 1.00000
  H8 H 0.29284 0.23707 0.12830 1.00000
  H9 H 0.47921 0.15683 0.86263 1.00000
  H10 H 0.84317 0.52079 0.63737 1.00000
  H11 H 0.52079 0.84317 0.13737 1.00000
  H12 H 0.15683 0.47921 0.36263 1.00000
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