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LiAs2H7

Alexandria ALEX

Alex-ID: agm006201262 · Space group: P-1 (#2)

Basic Information

Formula
LiAs2H7
Alex-ID
agm006201262
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.03
ų
Cell a
5.7365
Å
Cell b
5.7710
Å
Cell c
6.6264
Å
α angle
53.87
°
β angle
37.35
°
γ angle
50.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAs2H7
H
7.00 · 70.0%
As
2.00 · 20.0%
Li
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3640
eV/atom
Formation energy
0.2089
eV/atom
Corrected total energy
-31.8019
eV
Raw total energy
-31.8019
eV

Electronic Structure

Indirect band gap
0.3449
eV
Direct band gap
1.0650
eV
DOS at Fermi level
0.0748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_351_spg71

Decomposition

Li2As AsH9 AsH

Computed at

2024-02-06 22:16:27

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: agm006201262).

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 agm006201262
data_agm006201262
_cell_length_a     5.73654
_cell_length_b     5.77104
_cell_length_c     6.62637
_cell_angle_alpha  53.86532
_cell_angle_beta   37.35273
_cell_angle_gamma  50.49514
_cell_volume       101.02665
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.06469 0.75549 0.39142 1.00000
  H3 H 0.42895 0.24961 0.45993 1.00000
  H4 H 0.57105 0.75039 0.54007 1.00000
  H5 H 0.55495 0.87358 0.18018 1.00000
  H6 H 0.44505 0.12642 0.81982 1.00000
  H7 H 0.93531 0.24451 0.60858 1.00000
  As1 As 0.52909 0.59295 0.18448 1.00000
  As2 As 0.47091 0.40705 0.81552 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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