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Y2ZnH6Au

Alexandria ALEX

Alex-ID: agm007183606 · Space group: Cm (#8)

Basic Information

Formula
Y2ZnH6Au
Alex-ID
agm007183606
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.49
ų
Cell a
5.4837
Å
Cell b
5.4837
Å
Cell c
5.8032
Å
α angle
71.73
°
β angle
108.27
°
γ angle
132.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ZnH6Au
Y
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-40.4676
eV
Raw total energy
-40.4676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

YH3 ZnAu

Computed at

2025-04-29 17:52:56

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: agm007183606).

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 agm007183606
data_agm007183606
_cell_length_a     5.48373
_cell_length_b     5.48373
_cell_length_c     5.80321
_cell_angle_alpha  71.72677
_cell_angle_beta   108.27323
_cell_angle_gamma  132.70585
_cell_volume       120.49138
_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
  Y1 Y 0.81361 0.18639 0.29937 1.00000
  Y2 Y 0.31383 0.68617 0.80771 1.00000
  Zn1 Zn 0.57063 0.42937 0.56715 1.00000
  H1 H 0.69547 0.81309 0.63569 1.00000
  H2 H 0.18691 0.30453 0.63569 1.00000
  H3 H 0.23715 0.76285 0.14089 1.00000
  H4 H 0.72015 0.27985 0.85713 1.00000
  H5 H 0.68735 0.81101 0.12833 1.00000
  H6 H 0.18899 0.31265 0.12833 1.00000
  Au1 Au 0.10470 0.89530 0.29158 1.00000
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