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Li(AsO3)2

Alexandria ALEX

Alex-ID: agm005754861 · Space group: P-1 (#2)

Basic Information

Formula
Li(AsO3)2
Alex-ID
agm005754861
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
229.55
ų
Cell a
4.9627
Å
Cell b
5.1321
Å
Cell c
9.1805
Å
α angle
86.29
°
β angle
97.14
°
γ angle
97.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(AsO3)2
Li
2.00 · 11.1%
As
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-1.5969
eV/atom
Corrected total energy
-110.6684
eV
Raw total energy
-102.2409
eV

Electronic Structure

Indirect band gap
0.7916
eV
Direct band gap
0.9484
eV
DOS at Fermi level
-0.1039
Total magnetisation
2.0695
μB

Additional Information

Prototype ID

AB2C6_2819_spg2

Decomposition

As2O5 LiAsO3 LiO8

Computed at

2023-07-08 17:19:55.741728

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: agm005754861).

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 agm005754861
data_agm005754861
_cell_length_a     4.96269
_cell_length_b     5.13214
_cell_length_c     9.18055
_cell_angle_alpha  86.28544
_cell_angle_beta   97.13573
_cell_angle_gamma  97.88361
_cell_volume       229.54637
_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 0.49978 0.49996 0.49990 1.00000
  Li2 Li 0.99974 0.99997 0.99988 1.00000
  As1 As 0.36278 0.01412 0.75727 1.00000
  As2 As 0.13779 0.48583 0.74288 1.00000
  As3 As 0.86227 0.51418 0.25715 1.00000
  As4 As 0.63729 0.98591 0.24277 1.00000
  O1 O 0.22615 0.23263 0.61714 1.00000
  O2 O 0.31667 0.73275 0.62947 1.00000
  O3 O 0.78667 0.45506 0.70334 1.00000
  O4 O 0.71393 0.04499 0.79676 1.00000
  O5 O 0.27428 0.26719 0.88297 1.00000
  O6 O 0.18398 0.76717 0.87071 1.00000
  O7 O 0.81618 0.23281 0.12936 1.00000
  O8 O 0.72564 0.73271 0.11703 1.00000
  O9 O 0.28616 0.95516 0.20325 1.00000
  O10 O 0.21342 0.54508 0.29667 1.00000
  O11 O 0.68350 0.26723 0.37060 1.00000
  O12 O 0.77378 0.76725 0.38286 1.00000
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