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Al3ZnH8

Alexandria ALEX

Alex-ID: agm007483886 · Space group: C2 (#5)

Basic Information

Formula
Al3ZnH8
Alex-ID
agm007483886
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
155.66
ų
Cell a
6.1553
Å
Cell b
6.1553
Å
Cell c
4.3314
Å
α angle
87.49
°
β angle
87.49
°
γ angle
107.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3ZnH8
Al
3.00 · 25.0%
Zn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
0.0994
eV/atom
Corrected total energy
-37.2405
eV
Raw total energy
-37.2405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1821
eV
DOS at Fermi level
2.5795
Total magnetisation
-0.3175
μB

Additional Information

Prototype ID

AB3C8_780_spg5

Decomposition

Al3Zn4 Zn AlH3

Computed at

2024-02-09 14:30:13

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: agm007483886).

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 agm007483886
data_agm007483886
_cell_length_a     6.15531
_cell_length_b     6.15531
_cell_length_c     4.33140
_cell_angle_alpha  87.48870
_cell_angle_beta   87.48870
_cell_angle_gamma  107.97519
_cell_volume       155.66344
_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 0.53125 0.46875 0.50000 1.00000
  Al2 Al 0.76028 0.84561 0.90533 1.00000
  Al3 Al 0.15439 0.23972 0.09467 1.00000
  Zn1 Zn 0.75353 0.24647 0.00000 1.00000
  H1 H 0.16259 0.00853 0.26749 1.00000
  H2 H 0.31596 0.28438 0.75972 1.00000
  H3 H 0.99147 0.83741 0.73251 1.00000
  H4 H 0.71562 0.68404 0.24028 1.00000
  H5 H 0.74736 0.44759 0.72529 1.00000
  H6 H 0.29416 0.47903 0.28613 1.00000
  H7 H 0.52097 0.70584 0.71387 1.00000
  H8 H 0.55241 0.25264 0.27471 1.00000
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