Navigation

HEAS Data Platform · Materials Science Database

NpAl(ZnH4)2

Alexandria ALEX

Alex-ID: agm007432285 · Space group: P-1 (#2)

Basic Information

Formula
NpAl(ZnH4)2
Alex-ID
agm007432285
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.40
ų
Cell a
4.2237
Å
Cell b
5.2471
Å
Cell c
5.6604
Å
α angle
75.24
°
β angle
71.23
°
γ angle
76.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAl(ZnH4)2
Np
1.00 · 8.3%
Al
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-45.8989
eV
Raw total energy
-45.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
5.6280
Total magnetisation
3.9431
μB

Additional Information

Prototype ID

ABC2D8_394_spg2

Decomposition

AlH3 NpH3 Zn ZnH2

Computed at

2024-02-09 03:33:25

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: agm007432285).

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 agm007432285
data_agm007432285
_cell_length_a     4.22369
_cell_length_b     5.24710
_cell_length_c     5.66038
_cell_angle_alpha  75.23686
_cell_angle_beta   71.23268
_cell_angle_gamma  76.85499
_cell_volume       113.39724
_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 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.22458 0.64717 0.53516 1.00000
  Zn2 Zn 0.77542 0.35283 0.46484 1.00000
  H1 H 0.08858 0.33131 0.91840 1.00000
  H2 H 0.27178 0.84061 0.20316 1.00000
  H3 H 0.68202 0.12877 0.24513 1.00000
  H4 H 0.91142 0.66869 0.08160 1.00000
  H5 H 0.72822 0.15939 0.79684 1.00000
  H6 H 0.31798 0.87123 0.75487 1.00000
  H7 H 0.80806 0.71260 0.64167 1.00000
  H8 H 0.19194 0.28740 0.35833 1.00000
Get direct link