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AlZnCu2H5

Alexandria ALEX

Alex-ID: agm007140377 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
AlZnCu2H5
Alex-ID
agm007140377
Elements
4
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
88.27
ų
Cell a
5.4767
Å
Cell b
5.4767
Å
Cell c
3.3473
Å
α angle
89.77
°
β angle
89.77
°
γ angle
61.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZnCu2H5
Al
1.00 · 11.1%
Zn
1.00 · 11.1%
Cu
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3117
eV/atom
Formation energy
0.2286
eV/atom
Corrected total energy
-27.4851
eV
Raw total energy
-27.4851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0878
eV
DOS at Fermi level
0.8449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_353_spg71

Decomposition

AlH9 Zn8Cu5 AlCu3 CuH4

Computed at

2024-10-21 20:20:12.538343

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: agm007140377).

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 agm007140377
data_agm007140377
_cell_length_a     5.47670
_cell_length_b     5.47670
_cell_length_c     3.34728
_cell_angle_alpha  89.77172
_cell_angle_beta   89.77172
_cell_angle_gamma  61.54180
_cell_volume       88.26631
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.28153 0.28153 0.49835 1.00000
  Cu2 Cu 0.71847 0.71847 0.50165 1.00000
  H1 H 0.92045 0.35745 0.49499 1.00000
  H2 H 0.07955 0.64255 0.50501 1.00000
  H3 H 0.64255 0.07955 0.50501 1.00000
  H4 H 0.35745 0.92045 0.49499 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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