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Li2H6OsAu

Alexandria ALEX

Alex-ID: agm007446484 · Space group: P1 (#1)

Basic Information

Formula
Li2H6OsAu
Alex-ID
agm007446484
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.93
ų
Cell a
5.6523
Å
Cell b
4.1030
Å
Cell c
5.5196
Å
α angle
90.83
°
β angle
121.55
°
γ angle
110.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H6OsAu
Li
2.00 · 20.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
-0.1772
eV/atom
Corrected total energy
-39.5454
eV
Raw total energy
-39.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

Li4H6Os LiAu3 Li2H8Os Os

Computed at

2024-02-08 13:41:42

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: agm007446484).

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 agm007446484
data_agm007446484
_cell_length_a     5.65233
_cell_length_b     4.10297
_cell_length_c     5.51963
_cell_angle_alpha  90.83097
_cell_angle_beta   121.54596
_cell_angle_gamma  110.56993
_cell_volume       98.93000
_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 0.41245 0.73684 0.29037 1.00000
  Li2 Li 0.61640 0.34072 0.71656 1.00000
  H1 H 0.98543 0.61667 0.09517 1.00000
  H2 H 0.39307 0.22090 0.28452 1.00000
  H3 H 0.11932 0.34244 0.86906 1.00000
  H4 H 0.07392 0.81850 0.83495 1.00000
  H5 H 0.63653 0.84970 0.73094 1.00000
  H6 H 0.73833 0.96462 0.11323 1.00000
  Os1 Os 0.00183 0.03396 0.03458 1.00000
  Au1 Au 0.02976 0.07771 0.53165 1.00000
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