Navigation

HEAS Data Platform · Materials Science Database

Li2As3O8

Alexandria ALEX

Alex-ID: agm005645024 · Space group: C2/m (#12)

Basic Information

Formula
Li2As3O8
Alex-ID
agm005645024
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.87
ų
Cell a
4.9110
Å
Cell b
5.8499
Å
Cell c
5.8499
Å
α angle
61.18
°
β angle
81.15
°
γ angle
81.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2As3O8
Li
2.00 · 15.4%
As
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-1.7591
eV/atom
Corrected total energy
-80.3099
eV
Raw total energy
-74.6916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_124_spg12

Decomposition

AsO2 LiAsO3

Computed at

2023-06-15 23:42:00.440637

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: agm005645024).

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 agm005645024
data_agm005645024
_cell_length_a     4.91101
_cell_length_b     5.84986
_cell_length_c     5.84986
_cell_angle_alpha  61.18009
_cell_angle_beta   81.14669
_cell_angle_gamma  81.14669
_cell_volume       144.87059
_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 0.41713 0.70502 0.70502 1.00000
  Li2 Li 0.58287 0.29498 0.29498 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.73421 0.26579 1.00000
  As3 As 1.00000 0.26579 0.73421 1.00000
  O1 O 0.90786 0.39388 0.39388 1.00000
  O2 O 0.09214 0.60612 0.60612 1.00000
  O3 O 0.85518 0.89635 0.89635 1.00000
  O4 O 0.14482 0.10365 0.10365 1.00000
  O5 O 0.63542 0.32517 0.88613 1.00000
  O6 O 0.63542 0.88613 0.32517 1.00000
  O7 O 0.36458 0.11387 0.67483 1.00000
  O8 O 0.36458 0.67483 0.11387 1.00000
Get direct link