Navigation

HEAS Data Platform · Materials Science Database

LiTi(H4Au)2

Alexandria ALEX

Alex-ID: agm007205355 · Space group: C2/m (#12)

Basic Information

Formula
LiTi(H4Au)2
Alex-ID
agm007205355
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.76
ų
Cell a
4.9447
Å
Cell b
4.5479
Å
Cell c
6.0357
Å
α angle
67.88
°
β angle
85.18
°
γ angle
62.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi(H4Au)2
Li
1.00 · 8.3%
Ti
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2398
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-42.5507
eV
Raw total energy
-42.5507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
2.3170
Total magnetisation
0.1025
μB

Additional Information

Prototype ID

ABC2D8_227_spg1

Decomposition

LiH2Au LiAu3 TiH2 H6Au

Computed at

2024-01-28 14:43:59.071357

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: agm007205355).

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 agm007205355
data_agm007205355
_cell_length_a     4.94472
_cell_length_b     4.54788
_cell_length_c     6.03565
_cell_angle_alpha  67.88212
_cell_angle_beta   85.18304
_cell_angle_gamma  62.40647
_cell_volume       110.76117
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  H1 H 0.34238 0.94205 0.21735 1.00000
  H2 H 0.21750 0.30845 0.68844 1.00000
  H3 H 0.65762 0.05795 0.78265 1.00000
  H4 H 0.34531 0.48911 0.22053 1.00000
  H5 H 0.65469 0.51089 0.77947 1.00000
  H6 H 0.21729 0.78861 0.68420 1.00000
  H7 H 0.78271 0.21139 0.31580 1.00000
  H8 H 0.78250 0.69155 0.31156 1.00000
  Au1 Au 0.08198 0.31432 0.28756 1.00000
  Au2 Au 0.91802 0.68568 0.71244 1.00000
Get direct link