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AlZn4H5

Alexandria ALEX

Alex-ID: agm006499367 · Space group: P-1 (#2)

Basic Information

Formula
AlZn4H5
Alex-ID
agm006499367
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.39
ų
Cell a
4.9612
Å
Cell b
4.5736
Å
Cell c
6.1885
Å
α angle
81.80
°
β angle
73.49
°
γ angle
70.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn4H5
Al
1.00 · 10.0%
Zn
4.00 · 40.0%
H
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
0.1644
eV/atom
Corrected total energy
-23.4129
eV
Raw total energy
-23.4129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3335
eV
DOS at Fermi level
1.0598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_438_spg71

Decomposition

ZnH2 Zn AlH3

Computed at

2024-01-29 00:56:41.581651

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: agm006499367).

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 agm006499367
data_agm006499367
_cell_length_a     4.96117
_cell_length_b     4.57360
_cell_length_c     6.18849
_cell_angle_alpha  81.80251
_cell_angle_beta   73.49410
_cell_angle_gamma  70.04297
_cell_volume       126.38581
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.47610 0.24760 0.87418 1.00000
  Zn2 Zn 0.76012 0.39999 0.42119 1.00000
  Zn3 Zn 0.23988 0.60001 0.57881 1.00000
  Zn4 Zn 0.52390 0.75240 0.12582 1.00000
  H1 H 0.23725 0.62938 0.07083 1.00000
  H2 H 0.04628 0.92917 0.71918 1.00000
  H3 H 0.95372 0.07083 0.28082 1.00000
  H4 H 0.76275 0.37062 0.92917 1.00000
  H5 H 0.00000 0.50000 0.50000 1.00000
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