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Na3Li2H6Au

Alexandria ALEX

Alex-ID: agm006749006 · Space group: C2/m (#12)

Basic Information

Formula
Na3Li2H6Au
Alex-ID
agm006749006
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.18
ų
Cell a
5.3824
Å
Cell b
5.3824
Å
Cell c
5.6914
Å
α angle
77.41
°
β angle
77.41
°
γ angle
114.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Li2H6Au
Na
3.00 · 25.0%
Li
2.00 · 16.7%
H
6.00 · 50.0%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.1799
eV/atom
Corrected total energy
-32.6591
eV
Raw total energy
-32.6590
eV

Electronic Structure

Indirect band gap
0.5638
eV
Direct band gap
0.8638
eV
DOS at Fermi level
-0.0337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_436_spg12

Decomposition

NaH2Au NaH LiH

Computed at

2024-01-28 01:15:50.265894

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: agm006749006).

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 agm006749006
data_agm006749006
_cell_length_a     5.38235
_cell_length_b     5.38235
_cell_length_c     5.69139
_cell_angle_alpha  77.40688
_cell_angle_beta   77.40688
_cell_angle_gamma  114.58898
_cell_volume       137.17866
_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
  Na1 Na 0.16209 0.83791 0.00000 1.00000
  Na2 Na 0.83791 0.16209 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.33796 0.66204 0.50000 1.00000
  Li2 Li 0.66204 0.33796 0.50000 1.00000
  H1 H 0.37844 0.05957 0.29637 1.00000
  H2 H 0.30008 0.30008 0.74517 1.00000
  H3 H 0.62156 0.94043 0.70363 1.00000
  H4 H 0.05957 0.37844 0.29637 1.00000
  H5 H 0.69992 0.69992 0.25483 1.00000
  H6 H 0.94043 0.62156 0.70363 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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