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LiTi(H3Au)2

Alexandria ALEX

Alex-ID: agm007462977 · Space group: C2/c (#15)

Basic Information

Formula
LiTi(H3Au)2
Alex-ID
agm007462977
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.34
ų
Cell a
5.8521
Å
Cell b
5.8521
Å
Cell c
5.7703
Å
α angle
89.68
°
β angle
89.68
°
γ angle
81.31
°

Composition

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

Energy & Stability

Energy above hull
0.2089
eV/atom
Formation energy
-0.1028
eV/atom
Corrected total energy
-73.6603
eV
Raw total energy
-73.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_621_spg15

Decomposition

LiH2Au LiAu3 TiH2 H6Au

Computed at

2024-02-08 04:16:15

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: agm007462977).

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 agm007462977
data_agm007462977
_cell_length_a     5.85207
_cell_length_b     5.85207
_cell_length_c     5.77027
_cell_angle_alpha  89.68434
_cell_angle_beta   89.68434
_cell_angle_gamma  81.31395
_cell_volume       195.34114
_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 0.44184 0.55816 0.75000 1.00000
  Li2 Li 0.55816 0.44184 0.25000 1.00000
  Ti1 Ti 0.84056 0.15944 0.75000 1.00000
  Ti2 Ti 0.15944 0.84056 0.25000 1.00000
  H1 H 0.95355 0.42689 0.84356 1.00000
  H2 H 0.57311 0.04645 0.65644 1.00000
  H3 H 0.04645 0.57311 0.15644 1.00000
  H4 H 0.42689 0.95355 0.34356 1.00000
  H5 H 0.89423 0.87226 0.97326 1.00000
  H6 H 0.12774 0.10577 0.52674 1.00000
  H7 H 0.10577 0.12774 0.02674 1.00000
  H8 H 0.87226 0.89423 0.47326 1.00000
  H9 H 0.66304 0.35615 0.56300 1.00000
  H10 H 0.64385 0.33696 0.93700 1.00000
  H11 H 0.33696 0.64385 0.43700 1.00000
  H12 H 0.35615 0.66304 0.06300 1.00000
  Au1 Au 0.66790 0.94947 0.17277 1.00000
  Au2 Au 0.05053 0.33210 0.32723 1.00000
  Au3 Au 0.33210 0.05053 0.82723 1.00000
  Au4 Au 0.94947 0.66790 0.67277 1.00000
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