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LiY(H3Au)2

Alexandria ALEX

Alex-ID: agm007706579 · Space group: C2/c (#15)

Basic Information

Formula
LiY(H3Au)2
Alex-ID
agm007706579
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.32
ų
Cell a
6.3805
Å
Cell b
6.3805
Å
Cell c
5.5793
Å
α angle
80.04
°
β angle
80.04
°
γ angle
88.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY(H3Au)2
Li
2.00 · 10.0%
Y
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.2992
eV/atom
Corrected total energy
-74.7237
eV
Raw total energy
-74.7237
eV

Electronic Structure

Indirect band gap
1.2338
eV
Direct band gap
1.4226
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

LiH2Au LiAu3 YH3 H6Au

Computed at

2024-02-08 20:02:13

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: agm007706579).

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 agm007706579
data_agm007706579
_cell_length_a     6.38047
_cell_length_b     6.38047
_cell_length_c     5.57929
_cell_angle_alpha  80.03550
_cell_angle_beta   80.03550
_cell_angle_gamma  88.92116
_cell_volume       220.31948
_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
  Li1 Li 0.58555 0.41445 0.75000 1.00000
  Li2 Li 0.41445 0.58555 0.25000 1.00000
  Y1 Y 0.15050 0.84950 0.75000 1.00000
  Y2 Y 0.84950 0.15050 0.25000 1.00000
  H1 H 0.65260 0.15463 0.62239 1.00000
  H2 H 0.84537 0.34740 0.87761 1.00000
  H3 H 0.34740 0.84537 0.37761 1.00000
  H4 H 0.15463 0.65260 0.12239 1.00000
  H5 H 0.88893 0.84122 0.50626 1.00000
  H6 H 0.15878 0.11107 0.99374 1.00000
  H7 H 0.11107 0.15878 0.49374 1.00000
  H8 H 0.84122 0.88893 0.00626 1.00000
  H9 H 0.47743 0.67696 0.89426 1.00000
  H10 H 0.32304 0.52257 0.60574 1.00000
  H11 H 0.52257 0.32304 0.10574 1.00000
  H12 H 0.67696 0.47743 0.39426 1.00000
  Au1 Au 0.90310 0.61898 0.28259 1.00000
  Au2 Au 0.38102 0.09690 0.21741 1.00000
  Au3 Au 0.09690 0.38102 0.71741 1.00000
  Au4 Au 0.61898 0.90310 0.78259 1.00000
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