LiAlH8C16(O2F9)4
Alexandria ALEXAlex-ID: agm006222151 · Space group: I-4 (#82)
Basic Information
Formula
LiAlH8C16(O2F9)4
Alex-ID
agm006222151
Elements
6
Sites
70
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
860.65
ų
Cell a
10.6514
Å
Cell b
10.6514
Å
Cell c
10.6514
Å
α angle
101.32
°
β angle
101.32
°
γ angle
127.40
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiAlH8C16(O2F9)4
Li
1.00 · 1.4%
Al
1.00 · 1.4%
H
8.00 · 11.4%
C
16.00 · 22.9%
O
8.00 · 11.4%
F
36.00 · 51.4%
Energy & Stability
Energy above hull
0.1895
eV/atom
Formation energy
-1.8016
eV/atom
Corrected total energy
-396.0759
eV
Raw total energy
-390.4576
eV
Electronic Structure
Indirect band gap
5.8409
eV
Direct band gap
5.8448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
ABC8D8E16F36_0_spg82
Decomposition
LiHF2 HF CF4 AlF3 CO2 C
Computed at
2023-11-03 05:22:11
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: agm006222151).
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 agm006222151
data_agm006222151
_cell_length_a 10.65141
_cell_length_b 10.65141
_cell_length_c 10.65141
_cell_angle_alpha 101.32278
_cell_angle_beta 101.32278
_cell_angle_gamma 127.39655
_cell_volume 860.64889
_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 0.75000 0.25000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
H1 H 0.66028 0.94807 0.47169 1.00000
H2 H 0.47638 0.18859 0.52831 1.00000
H3 H 0.81141 0.33972 0.28780 1.00000
H4 H 0.05193 0.52362 0.71220 1.00000
H5 H 0.62852 0.95272 0.32434 1.00000
H6 H 0.62838 0.30418 0.67566 1.00000
H7 H 0.69582 0.37148 0.32420 1.00000
H8 H 0.04728 0.37162 0.67580 1.00000
C1 C 0.11427 0.00587 0.76470 1.00000
C2 C 0.24117 0.34957 0.23530 1.00000
C3 C 0.65043 0.88573 0.89161 1.00000
C4 C 0.99413 0.75883 0.10839 1.00000
C5 C 0.31563 0.13067 0.85087 1.00000
C6 C 0.27980 0.46476 0.14913 1.00000
C7 C 0.53524 0.68437 0.81504 1.00000
C8 C 0.86933 0.72020 0.18496 1.00000
C9 C 0.08203 0.06733 0.64814 1.00000
C10 C 0.41919 0.43389 0.35186 1.00000
C11 C 0.56611 0.91797 0.98530 1.00000
C12 C 0.93267 0.58081 0.01470 1.00000
C13 C 0.03842 0.81608 0.68983 1.00000
C14 C 0.12624 0.34859 0.31017 1.00000
C15 C 0.65141 0.96158 0.77765 1.00000
C16 C 0.18392 0.87376 0.22235 1.00000
O1 O 0.03526 0.01183 0.84740 1.00000
O2 O 0.16443 0.18786 0.15260 1.00000
O3 O 0.81214 0.96474 0.97657 1.00000
O4 O 0.98817 0.83557 0.02343 1.00000
O5 O 0.67560 0.02187 0.42338 1.00000
O6 O 0.59849 0.25222 0.57662 1.00000
O7 O 0.74778 0.32440 0.34627 1.00000
O8 O 0.97813 0.40151 0.65373 1.00000
F1 F 0.39440 0.09948 0.78077 1.00000
F2 F 0.31871 0.61363 0.21923 1.00000
F3 F 0.38637 0.60560 0.70508 1.00000
F4 F 0.90052 0.68129 0.29492 1.00000
F5 F 0.34866 0.11443 0.97318 1.00000
F6 F 0.14125 0.37548 0.02682 1.00000
F7 F 0.62452 0.65134 0.76577 1.00000
F8 F 0.88557 0.85875 0.23423 1.00000
F9 F 0.39175 0.29728 0.88203 1.00000
F10 F 0.41524 0.50971 0.11797 1.00000
F11 F 0.49029 0.60825 0.90553 1.00000
F12 F 0.70272 0.58476 0.09447 1.00000
F13 F 0.19342 0.11388 0.58444 1.00000
F14 F 0.52944 0.60898 0.41556 1.00000
F15 F 0.39102 0.80658 0.92046 1.00000
F16 F 0.88612 0.47056 0.07954 1.00000
F17 F 0.10062 0.20652 0.70595 1.00000
F18 F 0.50057 0.39467 0.29405 1.00000
F19 F 0.60533 0.89938 0.10590 1.00000
F20 F 0.79348 0.49943 0.89410 1.00000
F21 F 0.91912 0.94129 0.54729 1.00000
F22 F 0.39400 0.37183 0.45271 1.00000
F23 F 0.62817 0.08088 0.02217 1.00000
F24 F 0.05871 0.60600 0.97783 1.00000
F25 F 0.08008 0.79598 0.57953 1.00000
F26 F 0.21645 0.50055 0.42047 1.00000
F27 F 0.49945 0.91992 0.71590 1.00000
F28 F 0.20402 0.78355 0.28410 1.00000
F29 F 0.86439 0.69931 0.64318 1.00000
F30 F 0.05613 0.22121 0.35682 1.00000
F31 F 0.77879 0.13561 0.83492 1.00000
F32 F 0.30069 0.94387 0.16508 1.00000
F33 F 0.10027 0.77374 0.78146 1.00000
F34 F 0.99227 0.31881 0.21854 1.00000
F35 F 0.68119 0.89973 0.67346 1.00000
F36 F 0.22626 0.00773 0.32654 1.00000
