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Al2ZnH8

Alexandria ALEX

Alex-ID: agm006409802 · Space group: C2/m (#12)

Basic Information

Formula
Al2ZnH8
Alex-ID
agm006409802
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.20
ų
Cell a
2.5890
Å
Cell b
9.3988
Å
Cell c
4.8552
Å
α angle
110.35
°
β angle
105.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnH8
H
8.00 · 72.7%
Zn
1.00 · 9.1%
Al
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
0.1254
eV/atom
Corrected total energy
-33.3076
eV
Raw total energy
-33.3076
eV

Electronic Structure

Indirect band gap
0.1477
eV
Direct band gap
0.1965
eV
DOS at Fermi level
0.6964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2639_spg2

Decomposition

ZnH2 AlH3

Computed at

2023-12-28 12:48:27

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: agm006409802).

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 agm006409802
data_agm006409802
_cell_length_a     2.58902
_cell_length_b     9.39880
_cell_length_c     4.85515
_cell_angle_alpha  110.34845
_cell_angle_beta   105.46360
_cell_angle_gamma  90.00000
_cell_volume       106.19772
_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
  H1 H 0.60053 0.84828 0.20107 1.00000
  H2 H 0.31199 0.35178 0.62398 1.00000
  H3 H 0.12933 0.10052 0.25866 1.00000
  H4 H 0.07057 0.39184 0.14114 1.00000
  H5 H 0.87067 0.89948 0.74134 1.00000
  H6 H 0.68801 0.64822 0.37602 1.00000
  H7 H 0.39947 0.15172 0.79893 1.00000
  H8 H 0.92943 0.60816 0.85886 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.10566 0.71329 0.21131 1.00000
  Al2 Al 0.89434 0.28671 0.78869 1.00000
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