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ZrH6Au

Alexandria ALEX

Alex-ID: agm006601351 · Space group: P-1 (#2)

Basic Information

Formula
ZrH6Au
Alex-ID
agm006601351
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
69.47
ų
Cell a
3.0427
Å
Cell b
3.8444
Å
Cell c
6.3656
Å
α angle
92.34
°
β angle
91.54
°
γ angle
110.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH6Au
Zr
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2838
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-31.1296
eV
Raw total energy
-31.1296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_355_spg12

Decomposition

Zr4H15 ZrAu4 H6Au

Computed at

2025-06-26 23:49:47

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: agm006601351).

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 agm006601351
data_agm006601351
_cell_length_a     3.04268
_cell_length_b     3.84441
_cell_length_c     6.36561
_cell_angle_alpha  92.34194
_cell_angle_beta   91.53828
_cell_angle_gamma  110.81395
_cell_volume       69.47469
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.20302 0.40571 0.59396 1.00000
  H2 H 0.53391 0.39307 0.98940 1.00000
  H3 H 0.46609 0.60693 0.01060 1.00000
  H4 H 0.79698 0.59429 0.40604 1.00000
  H5 H 0.95279 0.87060 0.72109 1.00000
  H6 H 0.04721 0.12940 0.27891 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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