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NpAl2ZnH8

Alexandria ALEX

Alex-ID: agm007598445 · Space group: P2 (#3)

Basic Information

Formula
NpAl2ZnH8
Alex-ID
agm007598445
Elements
4
Sites
12
Space group
P2 (#3)
Crystal system
monoclinic
Volume
111.15
ų
Cell a
3.9734
Å
Cell b
3.9447
Å
Cell c
7.5045
Å
α angle
90.04
°
β angle
109.10
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl2ZnH8
Np
1.00 · 8.3%
Al
2.00 · 16.7%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
-0.0646
eV/atom
Corrected total energy
-48.4037
eV
Raw total energy
-48.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
5.3401
Total magnetisation
3.9574
μB

Additional Information

Prototype ID

ABC2D8_1400_spg2

Decomposition

Al3Zn4 AlH3 NpH3 Zn

Computed at

2024-02-09 06:57:48

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: agm007598445).

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 agm007598445
data_agm007598445
_cell_length_a     3.97339
_cell_length_b     3.94468
_cell_length_c     7.50450
_cell_angle_alpha  90.03590
_cell_angle_beta   109.09856
_cell_angle_gamma  90.01065
_cell_volume       111.14908
_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 0.49995 0.00514 0.49996 1.00000
  Al1 Al 0.88148 0.50355 0.31199 1.00000
  Al2 Al 0.11839 0.50486 0.68787 1.00000
  Zn1 Zn 0.00007 0.84184 0.00021 1.00000
  H1 H 0.58977 0.50402 0.65894 1.00000
  H2 H 0.30904 0.03122 0.17407 1.00000
  H3 H 0.41001 0.50367 0.34096 1.00000
  H4 H 0.77112 0.52877 0.07807 1.00000
  H5 H 0.22931 0.52987 0.92179 1.00000
  H6 H 0.89883 0.00703 0.34314 1.00000
  H7 H 0.10112 0.00994 0.65692 1.00000
  H8 H 0.69092 0.03009 0.82607 1.00000
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