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AlZn3H5

Alexandria ALEX

Alex-ID: agm007129374 · Space group: Cc (#9)

Basic Information

Formula
AlZn3H5
Alex-ID
agm007129374
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
222.39
ų
Cell a
9.7062
Å
Cell b
9.7062
Å
Cell c
9.0700
Å
α angle
88.27
°
β angle
88.27
°
γ angle
164.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn3H5
Al
2.00 · 11.1%
Zn
6.00 · 33.3%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
0.0619
eV/atom
Corrected total energy
-46.4428
eV
Raw total energy
-46.4428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1019
eV
DOS at Fermi level
1.2299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_860_spg9

Decomposition

ZnH2 Zn AlH3

Computed at

2024-01-27 17:50:16.992405

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: agm007129374).

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 agm007129374
data_agm007129374
_cell_length_a     9.70618
_cell_length_b     9.70618
_cell_length_c     9.07003
_cell_angle_alpha  88.27404
_cell_angle_beta   88.27404
_cell_angle_gamma  164.51313
_cell_volume       222.38923
_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 0.10662 0.20838 0.42539 1.00000
  Al2 Al 0.20838 0.10662 0.92539 1.00000
  Zn1 Zn 0.16499 0.98794 0.26780 1.00000
  Zn2 Zn 0.66204 0.15716 0.33346 1.00000
  Zn3 Zn 0.98794 0.16499 0.76780 1.00000
  Zn4 Zn 0.15716 0.66204 0.83346 1.00000
  Zn5 Zn 0.40739 0.91439 0.08337 1.00000
  Zn6 Zn 0.91439 0.40739 0.58337 1.00000
  H1 H 0.17062 0.95832 0.08409 1.00000
  H2 H 0.59873 0.59571 0.00245 1.00000
  H3 H 0.62343 0.37618 0.36324 1.00000
  H4 H 0.61919 0.82230 0.34973 1.00000
  H5 H 0.24023 0.23819 0.26649 1.00000
  H6 H 0.95832 0.17062 0.58409 1.00000
  H7 H 0.59571 0.59873 0.50245 1.00000
  H8 H 0.37618 0.62343 0.86324 1.00000
  H9 H 0.82230 0.61919 0.84973 1.00000
  H10 H 0.23819 0.24023 0.76649 1.00000
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