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AlZnH6Au

Alexandria ALEX

Alex-ID: agm007664337 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
AlZnH6Au
Alex-ID
agm007664337
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.53
ų
Cell a
4.7863
Å
Cell b
4.6665
Å
Cell c
5.2611
Å
α angle
91.24
°
β angle
88.55
°
γ angle
65.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZnH6Au
Al
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-27.5149
eV
Raw total energy
-27.5149
eV

Electronic Structure

Indirect band gap
2.3669
eV
Direct band gap
2.8061
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_666_spg5

Decomposition

Zn2Au AlZnAu2 AlH9

Computed at

2024-02-09 06:18:26

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: agm007664337).

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 agm007664337
data_agm007664337
_cell_length_a     4.78632
_cell_length_b     4.66653
_cell_length_c     5.26111
_cell_angle_alpha  91.24244
_cell_angle_beta   88.54883
_cell_angle_gamma  65.15334
_cell_volume       106.53041
_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 0.68189 0.79695 0.64701 1.00000
  Zn1 Zn 0.17625 0.87095 0.02789 1.00000
  H1 H 0.85501 0.92282 0.87109 1.00000
  H2 H 0.48821 0.64183 0.82738 1.00000
  H3 H 0.79867 0.34723 0.45472 1.00000
  H4 H 0.21235 0.21248 0.02938 1.00000
  H5 H 0.28909 0.64538 0.29243 1.00000
  H6 H 0.43638 0.11882 0.52350 1.00000
  Au1 Au 0.06230 0.44350 0.32684 1.00000
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