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LiAs4

Alexandria ALEX

Alex-ID: agm005407376 · Space group: I4/mmm (#139)

Basic Information

Formula
LiAs4
Alex-ID
agm005407376
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.07
ų
Cell a
5.5426
Å
Cell b
5.5426
Å
Cell c
5.5426
Å
α angle
124.96
°
β angle
124.96
°
γ angle
81.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAs4
Li
1.00 · 20.0%
As
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-20.4156
eV
Raw total energy
-20.4156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_42_spg12

Decomposition

Li3As7 As

Computed at

2023-03-17 16:53:18.691187

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: agm005407376).

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 agm005407376
data_agm005407376
_cell_length_a     5.54257
_cell_length_b     5.54257
_cell_length_c     5.54257
_cell_angle_alpha  124.96062
_cell_angle_beta   124.96062
_cell_angle_gamma  81.60327
_cell_volume       110.06763
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  As3 As 0.66282 0.66282 0.00000 1.00000
  As4 As 0.33718 0.33718 0.00000 1.00000
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