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Al2Zn2H5

Alexandria ALEX

Alex-ID: agm007251872 · Space group: Cmce (#64)

Basic Information

Formula
Al2Zn2H5
Alex-ID
agm007251872
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
220.44
ų
Cell a
5.5111
Å
Cell b
5.5111
Å
Cell c
9.1346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn2H5
Al
4.00 · 22.2%
Zn
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3043
eV/atom
Formation energy
0.2123
eV/atom
Corrected total energy
-48.6707
eV
Raw total energy
-48.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1143_spg64

Decomposition

Al3Zn4 Zn AlH3

Computed at

2024-02-09 12:22:46

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: agm007251872).

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 agm007251872
data_agm007251872
_cell_length_a     5.51114
_cell_length_b     5.51114
_cell_length_c     9.13462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.38684
_cell_volume       220.44282
_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 0.81590 0.18410 0.50000 1.00000
  Al2 Al 0.31590 0.68410 0.00000 1.00000
  Al3 Al 0.18410 0.81590 0.50000 1.00000
  Al4 Al 0.68410 0.31590 0.00000 1.00000
  Zn1 Zn 0.63945 0.63945 0.74682 1.00000
  Zn2 Zn 0.36055 0.36055 0.25318 1.00000
  Zn3 Zn 0.86055 0.86055 0.24682 1.00000
  Zn4 Zn 0.13945 0.13945 0.75318 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.46772 0.88456 0.61290 1.00000
  H4 H 0.11544 0.53228 0.38710 1.00000
  H5 H 0.61544 0.03228 0.11290 1.00000
  H6 H 0.96772 0.38456 0.88710 1.00000
  H7 H 0.53228 0.11544 0.38710 1.00000
  H8 H 0.88456 0.46772 0.61290 1.00000
  H9 H 0.38456 0.96772 0.88710 1.00000
  H10 H 0.03228 0.61544 0.11290 1.00000
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