Navigation

HEAS Data Platform · Materials Science Database

LiTm(H3Au)2

Alexandria ALEX

Alex-ID: agm007463545 · Space group: C2/c (#15)

Basic Information

Formula
LiTm(H3Au)2
Alex-ID
agm007463545
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.42
ų
Cell a
6.3399
Å
Cell b
6.3399
Å
Cell c
5.5691
Å
α angle
79.51
°
β angle
79.51
°
γ angle
87.70
°

Composition

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

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.2887
eV/atom
Corrected total energy
-70.5303
eV
Raw total energy
-70.5303
eV

Electronic Structure

Indirect band gap
1.1175
eV
Direct band gap
1.4631
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

LiH2Au LiAu3 TmH3 H6Au

Computed at

2024-02-09 14:27:14

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: agm007463545).

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 agm007463545
data_agm007463545
_cell_length_a     6.33994
_cell_length_b     6.33994
_cell_length_c     5.56905
_cell_angle_alpha  79.50879
_cell_angle_beta   79.50879
_cell_angle_gamma  87.70009
_cell_volume       216.41989
_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 0.58523 0.41477 0.75000 1.00000
  Li2 Li 0.41477 0.58523 0.25000 1.00000
  Tm1 Tm 0.14387 0.85613 0.75000 1.00000
  Tm2 Tm 0.85613 0.14387 0.25000 1.00000
  H1 H 0.66106 0.16044 0.61793 1.00000
  H2 H 0.83956 0.33894 0.88207 1.00000
  H3 H 0.33894 0.83956 0.38207 1.00000
  H4 H 0.16044 0.66106 0.11793 1.00000
  H5 H 0.89782 0.84274 0.50634 1.00000
  H6 H 0.15726 0.10218 0.99366 1.00000
  H7 H 0.10218 0.15726 0.49366 1.00000
  H8 H 0.84274 0.89782 0.00634 1.00000
  H9 H 0.47424 0.68029 0.88965 1.00000
  H10 H 0.31971 0.52576 0.61035 1.00000
  H11 H 0.52576 0.31971 0.11035 1.00000
  H12 H 0.68029 0.47424 0.38965 1.00000
  Au1 Au 0.90762 0.60955 0.27075 1.00000
  Au2 Au 0.39045 0.09238 0.22925 1.00000
  Au3 Au 0.09238 0.39045 0.72925 1.00000
  Au4 Au 0.60955 0.90762 0.77075 1.00000
Get direct link