Li2Al2Si3(HO3)4
Alexandria ALEXAlex-ID: agm005256920 · Space group: Fdd2 (#43)
Basic Information
Formula
Li2Al2Si3(HO3)4
Alex-ID
agm005256920
Elements
5
Sites
46
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
549.01
ų
Cell a
6.5255
Å
Cell b
9.5121
Å
Cell c
9.9653
Å
α angle
83.55
°
β angle
70.89
°
γ angle
69.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2Al2Si3(HO3)4
Li
4.00 · 8.7%
Al
4.00 · 8.7%
Si
6.00 · 13.0%
H
8.00 · 17.4%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0165
eV/atom
Formation energy
-2.7268
eV/atom
Corrected total energy
-325.5212
eV
Raw total energy
-308.6663
eV
Electronic Structure
Indirect band gap
4.7677
eV
Direct band gap
4.7677
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C3D4E12_0_spg43
Decomposition
LiAl(SiO3)2 LiAlSiO4 H2O
Computed at
2024-10-05 01:16:33
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: agm005256920).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005256920
data_agm005256920
_cell_length_a 6.52554
_cell_length_b 9.51211
_cell_length_c 9.96529
_cell_angle_alpha 83.55170
_cell_angle_beta 70.88815
_cell_angle_gamma 69.93952
_cell_volume 549.00830
_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 0.53803 0.56227 0.08680 1.00000
Li2 Li 0.18710 0.43773 0.91320 1.00000
Li3 Li 0.37483 0.06227 0.41320 1.00000
Li4 Li 0.85030 0.93773 0.58680 1.00000
Al1 Al 0.32247 0.92675 0.18509 1.00000
Al2 Al 0.43431 0.07325 0.81491 1.00000
Al3 Al 0.25756 0.42675 0.31491 1.00000
Al4 Al 0.99923 0.57325 0.68509 1.00000
Si1 Si 0.30492 0.70384 0.42930 1.00000
Si2 Si 0.43806 0.29616 0.57070 1.00000
Si3 Si 0.48422 0.20384 0.07070 1.00000
Si4 Si 0.75876 0.79616 0.92930 1.00000
Si5 Si 0.99189 0.00000 0.00000 1.00000
Si6 Si 0.74189 0.50000 0.50000 1.00000
H1 H 0.83695 0.93340 0.30850 1.00000
H2 H 0.07885 0.06660 0.69150 1.00000
H3 H 0.89545 0.43340 0.19150 1.00000
H4 H 0.52034 0.56660 0.80850 1.00000
H5 H 0.71348 0.82108 0.39842 1.00000
H6 H 0.93297 0.17892 0.60158 1.00000
H7 H 0.86190 0.32108 0.10158 1.00000
H8 H 0.28456 0.67892 0.89842 1.00000
O1 O 0.53595 0.65177 0.48120 1.00000
O2 O 0.66891 0.34823 0.51880 1.00000
O3 O 0.76714 0.15177 0.01880 1.00000
O4 O 0.93772 0.84823 0.98120 1.00000
O5 O 0.54005 0.78735 0.06605 1.00000
O6 O 0.39345 0.21265 0.93395 1.00000
O7 O 0.35610 0.28735 0.43395 1.00000
O8 O 0.07740 0.71265 0.56605 1.00000
O9 O 0.34116 0.58540 0.31010 1.00000
O10 O 0.23665 0.41460 0.68990 1.00000
O11 O 0.40125 0.08540 0.18990 1.00000
O12 O 0.67655 0.91460 0.81010 1.00000
O13 O 0.95906 0.47608 0.35578 1.00000
O14 O 0.79093 0.52392 0.64422 1.00000
O15 O 0.06484 0.97608 0.14422 1.00000
O16 O 0.18514 0.02392 0.85578 1.00000
O17 O 0.72164 0.92196 0.39923 1.00000
O18 O 0.04282 0.07804 0.60077 1.00000
O19 O 0.87087 0.42196 0.10077 1.00000
O20 O 0.39360 0.57804 0.89923 1.00000
O21 O 0.27977 0.87017 0.36243 1.00000
O22 O 0.51237 0.12983 0.63757 1.00000
O23 O 0.39220 0.37017 0.13757 1.00000
O24 O 0.89994 0.62983 0.86243 1.00000
