FeSnH14O7F5
Alexandria ALEXAlex-ID: agm006327490 · Space group: P-1 (#2)
Basic Information
Formula
FeSnH14O7F5
Alex-ID
agm006327490
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
544.69
ų
Cell a
6.7626
Å
Cell b
9.0894
Å
Cell c
9.3551
Å
α angle
104.23
°
β angle
97.41
°
γ angle
97.56
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeSnH14O7F5
Fe
2.00 · 3.6%
Sn
2.00 · 3.6%
H
28.00 · 50.0%
O
14.00 · 25.0%
F
10.00 · 17.9%
Energy & Stability
Energy above hull
0.0210
eV/atom
Formation energy
-1.7085
eV/atom
Corrected total energy
-294.9405
eV
Raw total energy
-279.6424
eV
Electronic Structure
Indirect band gap
2.2308
eV
Direct band gap
2.2468
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0646
μB
Additional Information
Prototype ID
ABC5D7E14_0_spg2
Decomposition
FeSnH12(OF)6 SnF2 FeF2 H2O
Computed at
2025-03-25 08:40:25
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: agm006327490).
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 agm006327490
data_agm006327490
_cell_length_a 6.76262
_cell_length_b 9.08936
_cell_length_c 9.35514
_cell_angle_alpha 104.23385
_cell_angle_beta 97.41131
_cell_angle_gamma 97.56430
_cell_volume 544.68960
_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
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
Sn1 Sn 0.00000 0.50000 0.50000 1.00000
Sn2 Sn 0.00000 0.00000 0.00000 1.00000
H1 H 0.56070 0.54975 0.31042 1.00000
H2 H 0.43930 0.45025 0.68958 1.00000
H3 H 0.32308 0.51887 0.25727 1.00000
H4 H 0.67692 0.48113 0.74273 1.00000
H5 H 0.24456 0.05657 0.69302 1.00000
H6 H 0.75544 0.94343 0.30698 1.00000
H7 H 0.44868 0.16935 0.77960 1.00000
H8 H 0.55132 0.83065 0.22040 1.00000
H9 H 0.47667 0.20485 0.02167 1.00000
H10 H 0.52333 0.79515 0.97833 1.00000
H11 H 0.69759 0.25525 0.97881 1.00000
H12 H 0.30241 0.74475 0.02119 1.00000
H13 H 0.89277 0.53139 0.14143 1.00000
H14 H 0.10723 0.46861 0.85857 1.00000
H15 H 0.08743 0.35216 0.95979 1.00000
H16 H 0.91257 0.64784 0.04021 1.00000
H17 H 0.89232 0.04791 0.65523 1.00000
H18 H 0.10768 0.95209 0.34477 1.00000
H19 H 0.14981 0.78366 0.35030 1.00000
H20 H 0.85019 0.21634 0.64970 1.00000
H21 H 0.58530 0.84533 0.73323 1.00000
H22 H 0.41470 0.15467 0.26677 1.00000
H23 H 0.60806 0.73582 0.57269 1.00000
H24 H 0.39194 0.26418 0.42731 1.00000
H25 H 0.09967 0.80096 0.67520 1.00000
H26 H 0.90033 0.19904 0.32480 1.00000
H27 H 0.30972 0.73493 0.62695 1.00000
H28 H 0.69028 0.26507 0.37305 1.00000
O1 O 0.37135 0.11457 0.67712 1.00000
O2 O 0.62865 0.88543 0.32288 1.00000
O3 O 0.20113 0.89393 0.39047 1.00000
O4 O 0.79887 0.10607 0.60953 1.00000
O5 O 0.52417 0.80890 0.61894 1.00000
O6 O 0.47583 0.19110 0.38106 1.00000
O7 O 0.54921 0.26435 0.95995 1.00000
O8 O 0.45079 0.73565 0.04005 1.00000
O9 O 0.45257 0.50311 0.22411 1.00000
O10 O 0.54743 0.49689 0.77589 1.00000
O11 O 0.18782 0.42144 0.92330 1.00000
O12 O 0.81218 0.57856 0.07670 1.00000
O13 O 0.16373 0.70117 0.64405 1.00000
O14 O 0.83627 0.29883 0.35595 1.00000
F1 F 0.75119 0.59735 0.47756 1.00000
F2 F 0.24881 0.40265 0.52244 1.00000
F3 F 0.09573 0.56599 0.32524 1.00000
F4 F 0.90427 0.43401 0.67476 1.00000
F5 F 0.92593 0.24783 0.00504 1.00000
F6 F 0.07407 0.75217 0.99496 1.00000
F7 F 0.34683 0.11195 0.10902 1.00000
F8 F 0.65317 0.88805 0.89098 1.00000
F9 F 0.04482 0.94796 0.72710 1.00000
F10 F 0.95518 0.05204 0.27290 1.00000
