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ZrAl2H8Au

Alexandria ALEX

Alex-ID: agm007184040 · Space group: P-1 (#2)

Basic Information

Formula
ZrAl2H8Au
Alex-ID
agm007184040
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.69
ų
Cell a
5.6156
Å
Cell b
3.2549
Å
Cell c
6.1005
Å
α angle
102.60
°
β angle
92.42
°
γ angle
90.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2H8Au
Zr
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-0.0650
eV/atom
Corrected total energy
-46.0145
eV
Raw total energy
-46.0145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_362_spg2

Decomposition

AlAu AlH9 Al2Au Zr4H15

Computed at

2024-01-28 09:48:25.904483

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: agm007184040).

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 agm007184040
data_agm007184040
_cell_length_a     5.61561
_cell_length_b     3.25491
_cell_length_c     6.10050
_cell_angle_alpha  102.59671
_cell_angle_beta   92.42350
_cell_angle_gamma  90.87858
_cell_volume       108.69083
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.39577 0.78203 0.21114 1.00000
  Al2 Al 0.60423 0.21797 0.78885 1.00000
  H1 H 0.76502 0.47875 0.57333 1.00000
  H2 H 0.91382 0.33595 0.24923 1.00000
  H3 H 0.23498 0.52125 0.42667 1.00000
  H4 H 0.46386 0.26942 0.10144 1.00000
  H5 H 0.53614 0.73058 0.89856 1.00000
  H6 H 0.65594 0.89956 0.35352 1.00000
  H7 H 0.34406 0.10044 0.64648 1.00000
  H8 H 0.08618 0.66405 0.75077 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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