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Al3Zn5H2

Alexandria ALEX

Alex-ID: agm007264391 · Space group: Cm (#8)

Basic Information

Formula
Al3Zn5H2
Alex-ID
agm007264391
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
141.94
ų
Cell a
2.7308
Å
Cell b
7.0227
Å
Cell c
7.9466
Å
α angle
72.69
°
β angle
80.69
°
γ angle
79.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Zn5H2
Al
3.00 · 30.0%
Zn
5.00 · 50.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-23.1552
eV
Raw total energy
-23.1552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_724_spg8

Decomposition

Al3Zn4 Zn AlH3

Computed at

2024-03-26 00:49:58.881381

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: agm007264391).

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 agm007264391
data_agm007264391
_cell_length_a     2.73082
_cell_length_b     7.02274
_cell_length_c     7.94663
_cell_angle_alpha  72.68758
_cell_angle_beta   80.69078
_cell_angle_gamma  79.03050
_cell_volume       141.93505
_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 0.31179 0.58157 0.05719 1.00000
  Al2 Al 0.95942 0.95671 0.37496 1.00000
  Al3 Al 0.29072 0.92506 0.74531 1.00000
  Zn1 Zn 0.60932 0.28466 0.74478 1.00000
  Zn2 Zn 0.97838 0.25769 0.05181 1.00000
  Zn3 Zn 0.64107 0.92894 0.05787 1.00000
  Zn4 Zn 0.63215 0.61487 0.37174 1.00000
  Zn5 Zn 0.26463 0.27261 0.44263 1.00000
  H1 H 0.38995 0.66077 0.82494 1.00000
  H2 H 0.89114 0.84578 0.62280 1.00000
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