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LiB2AsO5

Alexandria ALEX

Alex-ID: agm002157293 · Space group: C2 (#5)

Basic Information

Formula
LiB2AsO5
Alex-ID
agm002157293
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
107.86
ų
Cell a
3.8502
Å
Cell b
5.5484
Å
Cell c
5.5484
Å
α angle
114.36
°
β angle
91.41
°
γ angle
91.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiB2AsO5
As
1.00 · 11.1%
B
2.00 · 22.2%
O
5.00 · 55.6%
Li
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-2.3219
eV/atom
Corrected total energy
-65.6065
eV
Raw total energy
-62.0950
eV

Electronic Structure

Indirect band gap
4.1748
eV
Direct band gap
4.1748
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_25_spg5

Decomposition

Li3B7O12 As2O3 Li3AsO4 As

Computed at

2018-06-06 06:25:16

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: agm002157293).

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 agm002157293
data_agm002157293
_cell_length_a     3.85021
_cell_length_b     5.54840
_cell_length_c     5.54840
_cell_angle_alpha  114.36198
_cell_angle_beta   91.40565
_cell_angle_gamma  91.40565
_cell_volume       107.86327
_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
  As1 As 0.00000 0.08297 0.91703 1.00000
  B1 B 0.43577 0.87033 0.50815 1.00000
  B2 B 0.56423 0.49185 0.12967 1.00000
  O1 O 0.60468 0.79115 0.68017 1.00000
  O2 O 0.79756 0.39174 0.92367 1.00000
  O3 O 0.50000 0.76041 0.23959 1.00000
  O4 O 0.20244 0.07633 0.60826 1.00000
  O5 O 0.39532 0.31983 0.20885 1.00000
  Li1 Li 0.50000 0.40827 0.59173 1.00000
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