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ZrH4Au

Alexandria ALEX

Alex-ID: agm007362153 · Space group: P-1 (#2)

Basic Information

Formula
ZrH4Au
Alex-ID
agm007362153
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.49
ų
Cell a
3.2939
Å
Cell b
5.8876
Å
Cell c
6.3821
Å
α angle
108.29
°
β angle
99.93
°
γ angle
94.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrH4Au
Zr
2.00 · 16.7%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
-0.1965
eV/atom
Corrected total energy
-51.9264
eV
Raw total energy
-51.9264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
1.0271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3566_spg2

Decomposition

Zr4H15 ZrAu4 H6Au

Computed at

2025-05-26 23:31:07

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: agm007362153).

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 agm007362153
data_agm007362153
_cell_length_a     3.29394
_cell_length_b     5.88761
_cell_length_c     6.38206
_cell_angle_alpha  108.29011
_cell_angle_beta   99.92590
_cell_angle_gamma  94.81294
_cell_volume       114.49097
_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 0.36740 0.60976 0.74673 1.00000
  Zr2 Zr 0.63260 0.39024 0.25327 1.00000
  H1 H 0.20267 0.34611 0.43841 1.00000
  H2 H 0.79527 0.36390 0.67912 1.00000
  H3 H 0.20473 0.63610 0.32088 1.00000
  H4 H 0.79733 0.65389 0.56159 1.00000
  H5 H 0.06094 0.27600 0.08006 1.00000
  H6 H 0.93906 0.72400 0.91994 1.00000
  H7 H 0.50000 0.00000 0.00000 1.00000
  H8 H 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.37263 0.90775 0.25395 1.00000
  Au2 Au 0.62737 0.09225 0.74605 1.00000
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