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Al7ZnH12

Alexandria ALEX

Alex-ID: agm007351437 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Al7ZnH12
Alex-ID
agm007351437
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
308.94
ų
Cell a
7.6131
Å
Cell b
7.6131
Å
Cell c
7.6131
Å
α angle
111.67
°
β angle
111.67
°
γ angle
111.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al7ZnH12
Al
7.00 · 35.0%
Zn
1.00 · 5.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3183
eV/atom
Formation energy
0.2176
eV/atom
Corrected total energy
-62.0215
eV
Raw total energy
-62.0215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_105_spg148

Decomposition

Al6Zn Al3Zn4 AlH3

Computed at

2024-02-08 04:29:50

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: agm007351437).

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 agm007351437
data_agm007351437
_cell_length_a     7.61306
_cell_length_b     7.61306
_cell_length_c     7.61306
_cell_angle_alpha  111.67070
_cell_angle_beta   111.67070
_cell_angle_gamma  111.67070
_cell_volume       308.93507
_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 0.33172 0.00577 0.00464 1.00000
  Al2 Al 0.99423 0.99536 0.66828 1.00000
  Al3 Al 0.99536 0.66828 0.99423 1.00000
  Al4 Al 0.50000 0.50000 0.50000 1.00000
  Al5 Al 0.00464 0.33172 0.00577 1.00000
  Al6 Al 0.00577 0.00464 0.33172 1.00000
  Al7 Al 0.66828 0.99423 0.99536 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75007 0.25230 0.00279 1.00000
  H2 H 0.74770 0.99721 0.24993 1.00000
  H3 H 0.72161 0.51289 0.72029 1.00000
  H4 H 0.48711 0.27971 0.27839 1.00000
  H5 H 0.99721 0.24993 0.74770 1.00000
  H6 H 0.27971 0.27839 0.48711 1.00000
  H7 H 0.72029 0.72161 0.51289 1.00000
  H8 H 0.00279 0.75007 0.25230 1.00000
  H9 H 0.51289 0.72029 0.72161 1.00000
  H10 H 0.27839 0.48711 0.27971 1.00000
  H11 H 0.25230 0.00279 0.75007 1.00000
  H12 H 0.24993 0.74770 0.99721 1.00000
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