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AlZn2H3

Alexandria ALEX

Alex-ID: agm007376273 · Space group: P-1 (#2)

Basic Information

Formula
AlZn2H3
Alex-ID
agm007376273
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.80
ų
Cell a
7.2736
Å
Cell b
5.1194
Å
Cell c
6.6682
Å
α angle
105.97
°
β angle
121.16
°
γ angle
115.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn2H3
Al
2.00 · 16.7%
Zn
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
0.1111
eV/atom
Corrected total energy
-30.7097
eV
Raw total energy
-30.7097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1279
eV
DOS at Fermi level
1.0478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1757_spg15

Decomposition

Zn AlH3

Computed at

2024-02-08 21:08:00

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: agm007376273).

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 agm007376273
data_agm007376273
_cell_length_a     7.27356
_cell_length_b     5.11943
_cell_length_c     6.66824
_cell_angle_alpha  105.96747
_cell_angle_beta   121.16029
_cell_angle_gamma  115.71626
_cell_volume       145.79705
_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 0.32337 0.99567 0.02378 1.00000
  Al2 Al 0.67663 0.00433 0.97622 1.00000
  Zn1 Zn 0.51962 0.67607 0.19234 1.00000
  Zn2 Zn 0.48038 0.32393 0.80766 1.00000
  Zn3 Zn 0.21081 0.24030 0.30543 1.00000
  Zn4 Zn 0.78919 0.75970 0.69457 1.00000
  H1 H 0.85210 0.01631 0.57488 1.00000
  H2 H 0.05165 0.39324 0.34148 1.00000
  H3 H 0.30249 0.75332 0.16286 1.00000
  H4 H 0.69751 0.24668 0.83714 1.00000
  H5 H 0.94835 0.60676 0.65852 1.00000
  H6 H 0.14790 0.98369 0.42512 1.00000
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