Li4Sb2H6O3F10
Alexandria ALEXAlex-ID: agm003280353 · Space group: P2_1/m (#11)
Basic Information
Formula
Li4Sb2H6O3F10
Alex-ID
agm003280353
Elements
5
Sites
50
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
531.13
ų
Cell a
5.5545
Å
Cell b
5.6131
Å
Cell c
17.0361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li4Sb2H6O3F10
Li
8.00 · 16.0%
Sb
4.00 · 8.0%
H
12.00 · 24.0%
O
6.00 · 12.0%
F
20.00 · 40.0%
Energy & Stability
Energy above hull
0.0435
eV/atom
Formation energy
-2.3416
eV/atom
Corrected total energy
-245.9170
eV
Raw total energy
-241.7032
eV
Electronic Structure
Indirect band gap
4.8606
eV
Direct band gap
4.9608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C4D6E10_3_spg11
Decomposition
LiSb2F7 H2O LiF
Computed at
2023-03-02 01:14:25.581927
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: agm003280353).
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 agm003280353
data_agm003280353
_cell_length_a 5.55450
_cell_length_b 5.61311
_cell_length_c 17.03613
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.49298
_cell_volume 531.13387
_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 0.20509 0.23109 0.01253 1.00000
Li2 Li 0.20509 0.23109 0.48747 1.00000
Li3 Li 0.24889 0.71245 0.60686 1.00000
Li4 Li 0.24889 0.71245 0.89314 1.00000
Li5 Li 0.75111 0.28755 0.39314 1.00000
Li6 Li 0.75111 0.28755 0.10686 1.00000
Li7 Li 0.79491 0.76891 0.98747 1.00000
Li8 Li 0.79491 0.76891 0.51253 1.00000
Sb1 Sb 0.28097 0.77435 0.37725 1.00000
Sb2 Sb 0.28097 0.77435 0.12275 1.00000
Sb3 Sb 0.71903 0.22565 0.62275 1.00000
Sb4 Sb 0.71903 0.22565 0.87725 1.00000
H1 H 0.12715 0.25505 0.20449 1.00000
H2 H 0.12715 0.25505 0.29551 1.00000
H3 H 0.21443 0.11668 0.70441 1.00000
H4 H 0.21443 0.11668 0.79559 1.00000
H5 H 0.28298 0.48386 0.75000 1.00000
H6 H 0.46266 0.70244 0.75000 1.00000
H7 H 0.53734 0.29756 0.25000 1.00000
H8 H 0.71702 0.51614 0.25000 1.00000
H9 H 0.78557 0.88332 0.20441 1.00000
H10 H 0.78557 0.88332 0.29559 1.00000
H11 H 0.87285 0.74495 0.70449 1.00000
H12 H 0.87285 0.74495 0.79551 1.00000
O1 O 0.22975 0.28685 0.25000 1.00000
O2 O 0.29592 0.19205 0.75000 1.00000
O3 O 0.28814 0.66244 0.75000 1.00000
O4 O 0.71186 0.33756 0.25000 1.00000
O5 O 0.70408 0.80795 0.25000 1.00000
O6 O 0.77025 0.71315 0.75000 1.00000
F1 F 0.96047 0.99279 0.13430 1.00000
F2 F 0.96047 0.99279 0.36570 1.00000
F3 F 0.07460 0.46128 0.09122 1.00000
F4 F 0.07460 0.46128 0.40878 1.00000
F5 F 0.17785 0.83404 0.48941 1.00000
F6 F 0.17785 0.83404 0.01059 1.00000
F7 F 0.58824 0.62273 0.06961 1.00000
F8 F 0.58824 0.62273 0.43039 1.00000
F9 F 0.44098 0.10583 0.09525 1.00000
F10 F 0.44098 0.10583 0.40475 1.00000
F11 F 0.55902 0.89417 0.59525 1.00000
F12 F 0.55902 0.89417 0.90475 1.00000
F13 F 0.41176 0.37727 0.56961 1.00000
F14 F 0.41176 0.37727 0.93039 1.00000
F15 F 0.82215 0.16596 0.98941 1.00000
F16 F 0.82215 0.16596 0.51059 1.00000
F17 F 0.92540 0.53872 0.59122 1.00000
F18 F 0.92540 0.53872 0.90878 1.00000
F19 F 0.03953 0.00721 0.63430 1.00000
F20 F 0.03953 0.00721 0.86570 1.00000
