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LiAs

Alexandria ALEX

Alex-ID: agm004465262 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
LiAs
Alex-ID
agm004465262
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
685.68
ų
Cell a
7.7390
Å
Cell b
10.3136
Å
Cell c
8.5906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAs
Li
16.00 · 50.0%
As
16.00 · 50.0%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
-0.2685
eV/atom
Corrected total energy
-113.6064
eV
Raw total energy
-113.6064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2213_spg70

Decomposition

Li3As7 Li2As

Computed at

2022-05-30 08:17:31.430952

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: agm004465262).

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 agm004465262
data_agm004465262
_cell_length_a     7.73903
_cell_length_b     10.31356
_cell_length_c     8.59062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       685.67691
_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 0.19804 0.00000 0.00000 1.00000
  Li2 Li 0.80196 0.00000 0.00000 1.00000
  Li3 Li 0.05196 0.75000 0.25000 1.00000
  Li4 Li 0.44804 0.75000 0.25000 1.00000
  Li5 Li 0.19804 0.50000 0.50000 1.00000
  Li6 Li 0.80196 0.50000 0.50000 1.00000
  Li7 Li 0.05196 0.25000 0.75000 1.00000
  Li8 Li 0.44804 0.25000 0.75000 1.00000
  Li9 Li 0.69804 0.00000 0.50000 1.00000
  Li10 Li 0.30196 0.00000 0.50000 1.00000
  Li11 Li 0.55196 0.75000 0.75000 1.00000
  Li12 Li 0.94804 0.75000 0.75000 1.00000
  Li13 Li 0.69804 0.50000 0.00000 1.00000
  Li14 Li 0.30196 0.50000 0.00000 1.00000
  Li15 Li 0.55196 0.25000 0.25000 1.00000
  Li16 Li 0.94804 0.25000 0.25000 1.00000
  As1 As 0.00000 0.61889 0.00000 1.00000
  As2 As 0.00000 0.38111 0.00000 1.00000
  As3 As 0.25000 0.13111 0.25000 1.00000
  As4 As 0.25000 0.36889 0.25000 1.00000
  As5 As 0.00000 0.11889 0.50000 1.00000
  As6 As 0.00000 0.88111 0.50000 1.00000
  As7 As 0.25000 0.63111 0.75000 1.00000
  As8 As 0.25000 0.86889 0.75000 1.00000
  As9 As 0.50000 0.61889 0.50000 1.00000
  As10 As 0.50000 0.38111 0.50000 1.00000
  As11 As 0.75000 0.13111 0.75000 1.00000
  As12 As 0.75000 0.36889 0.75000 1.00000
  As13 As 0.50000 0.11889 0.00000 1.00000
  As14 As 0.50000 0.88111 0.00000 1.00000
  As15 As 0.75000 0.63111 0.25000 1.00000
  As16 As 0.75000 0.86889 0.25000 1.00000
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