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Li8AsH6

Alexandria ALEX

Alex-ID: agm072889030 · Space group: R-3 (#148)

Basic Information

Formula
Li8AsH6
Alex-ID
agm072889030
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
160.83
ų
Cell a
5.4459
Å
Cell b
5.4459
Å
Cell c
5.4459
Å
α angle
93.00
°
β angle
93.00
°
γ angle
93.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8AsH6
Li
8.00 · 53.3%
As
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.3728
eV/atom
Corrected total energy
-44.9906
eV
Raw total energy
-44.9906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6935
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

AsH9 Li3As LiH

Computed at

2024-10-06 09:01:10.949973

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: agm072889030).

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 agm072889030
data_agm072889030
_cell_length_a     5.44592
_cell_length_b     5.44592
_cell_length_c     5.44592
_cell_angle_alpha  92.99638
_cell_angle_beta   92.99638
_cell_angle_gamma  92.99638
_cell_volume       160.82845
_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 0.28329 0.28329 0.28329 1.00000
  Li2 Li 0.71671 0.71671 0.71671 1.00000
  Li3 Li 0.14352 0.39073 0.72745 1.00000
  Li4 Li 0.72745 0.14352 0.39073 1.00000
  Li5 Li 0.39073 0.72745 0.14352 1.00000
  Li6 Li 0.85648 0.60927 0.27255 1.00000
  Li7 Li 0.27255 0.85648 0.60927 1.00000
  Li8 Li 0.60927 0.27255 0.85648 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.58654 0.37757 0.17832 1.00000
  H2 H 0.17832 0.58654 0.37757 1.00000
  H3 H 0.37757 0.17832 0.58654 1.00000
  H4 H 0.41346 0.62243 0.82168 1.00000
  H5 H 0.82168 0.41346 0.62243 1.00000
  H6 H 0.62243 0.82168 0.41346 1.00000
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