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LiAl2In2H4(O2F3)2

Alexandria ALEX

Alex-ID: agm006258366 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiAl2In2H4(O2F3)2
Alex-ID
agm006258366
Elements
6
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.97
ų
Cell a
5.1318
Å
Cell b
7.1588
Å
Cell c
6.9291
Å
α angle
109.77
°
β angle
94.15
°
γ angle
100.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl2In2H4(O2F3)2
Li
1.00 · 5.3%
Al
2.00 · 10.5%
In
2.00 · 10.5%
H
4.00 · 21.1%
O
4.00 · 21.1%
F
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-2.4569
eV/atom
Corrected total energy
-102.9404
eV
Raw total energy
-100.1312
eV

Electronic Structure

Indirect band gap
0.0975
eV
Direct band gap
0.1621
eV
DOS at Fermi level
3.2753
Total magnetisation
1.0088
μB

Additional Information

Prototype ID

AB2C2D4E4F6_13_spg1

Decomposition

AlHO2 In(HO)3 H2O LiAlF4 AlF3 In

Computed at

2024-04-07 07:12:18

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: agm006258366).

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 agm006258366
data_agm006258366
_cell_length_a     5.13179
_cell_length_b     7.15884
_cell_length_c     6.92914
_cell_angle_alpha  109.77433
_cell_angle_beta   94.15356
_cell_angle_gamma  100.58389
_cell_volume       232.96881
_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 0.50000 1.00000
  Al1 Al 0.65778 0.66992 0.18501 1.00000
  Al2 Al 0.34222 0.33008 0.81499 1.00000
  In1 In 0.36880 0.24758 0.27533 1.00000
  In2 In 0.63120 0.75242 0.72467 1.00000
  H1 H 0.20984 0.66659 0.98894 1.00000
  H2 H 0.79016 0.33341 0.01106 1.00000
  H3 H 0.23988 0.63501 0.35845 1.00000
  H4 H 0.76012 0.36499 0.64155 1.00000
  O1 O 0.37989 0.62246 0.95747 1.00000
  O2 O 0.62011 0.37754 0.04253 1.00000
  O3 O 0.41694 0.59833 0.36362 1.00000
  O4 O 0.58306 0.40167 0.63638 1.00000
  F1 F 0.93502 0.69547 0.38373 1.00000
  F2 F 0.06498 0.30453 0.61627 1.00000
  F3 F 0.90930 0.71907 0.02074 1.00000
  F4 F 0.09070 0.28093 0.97926 1.00000
  F5 F 0.67897 0.93856 0.30644 1.00000
  F6 F 0.32103 0.06144 0.69356 1.00000
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