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Y(H2Au)2

Alexandria ALEX

Alex-ID: agm007289916 · Space group: I4_1/a (#88)

Basic Information

Formula
Y(H2Au)2
Alex-ID
agm007289916
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
156.86
ų
Cell a
5.9957
Å
Cell b
5.9957
Å
Cell c
6.1641
Å
α angle
59.16
°
β angle
120.84
°
γ angle
93.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(H2Au)2
Y
2.00 · 14.3%
H
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2264
eV/atom
Formation energy
-0.1946
eV/atom
Corrected total energy
-54.6783
eV
Raw total energy
-54.6783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.6753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_64_spg88

Decomposition

YAu4 H6Au YH3

Computed at

2025-06-11 18:31:22

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: agm007289916).

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 agm007289916
data_agm007289916
_cell_length_a     5.99566
_cell_length_b     5.99566
_cell_length_c     6.16408
_cell_angle_alpha  59.16359
_cell_angle_beta   120.83641
_cell_angle_gamma  93.25649
_cell_volume       156.86188
_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 0.12534 0.12534 0.75000 1.00000
  Y2 Y 0.87466 0.87466 0.25000 1.00000
  H1 H 0.81596 0.49480 0.53230 1.00000
  H2 H 0.18404 0.50520 0.46770 1.00000
  H3 H 0.97233 0.21690 0.28792 1.00000
  H4 H 0.49480 0.81596 0.96770 1.00000
  H5 H 0.21690 0.97233 0.21208 1.00000
  H6 H 0.02767 0.78310 0.71208 1.00000
  H7 H 0.50520 0.18404 0.03230 1.00000
  H8 H 0.78310 0.02767 0.78792 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.00000 0.50000 0.00000 1.00000
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