Fe8H10O17
Alexandria ALEXAlex-ID: agm005274341 · Space group: P1 (#1)
Basic Information
Formula
Fe8H10O17
Alex-ID
agm005274341
Elements
3
Sites
70
Space group
P1 (#1)
Crystal system
triclinic
Volume
624.25
ų
Cell a
6.0126
Å
Cell b
9.8943
Å
Cell c
10.5330
Å
α angle
94.95
°
β angle
90.59
°
γ angle
90.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Fe8H10O17
Fe
16.00 · 22.9%
H
20.00 · 28.6%
O
34.00 · 48.6%
Energy & Stability
Energy above hull
0.2735
eV/atom
Formation energy
-1.3793
eV/atom
Corrected total energy
-465.3279
eV
Raw total energy
-397.7220
eV
Electronic Structure
Indirect band gap
0.8602
eV
Direct band gap
0.8764
eV
DOS at Fermi level
-0.1468
Total magnetisation
33.9161
μB
Additional Information
Prototype ID
A8B10C17_5_spg1
Decomposition
FeHO2 H2O
Computed at
2023-05-27 08:37:36.749904
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: agm005274341).
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 agm005274341
data_agm005274341
_cell_length_a 6.01265
_cell_length_b 9.89429
_cell_length_c 10.53302
_cell_angle_alpha 94.94805
_cell_angle_beta 90.58590
_cell_angle_gamma 90.15136
_cell_volume 624.24691
_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 0.00003 0.32331 0.92028 1.00000
Fe2 Fe 0.98952 0.16845 0.39893 1.00000
Fe3 Fe 0.24324 0.84756 0.42102 1.00000
Fe4 Fe 0.23356 0.68115 0.90369 1.00000
Fe5 Fe 0.99374 0.66489 0.19598 1.00000
Fe6 Fe 0.00234 0.84360 0.72394 1.00000
Fe7 Fe 0.24361 0.18835 0.68892 1.00000
Fe8 Fe 0.23650 0.34224 0.20910 1.00000
Fe9 Fe 0.48901 0.32853 0.92059 1.00000
Fe10 Fe 0.49509 0.16847 0.39735 1.00000
Fe11 Fe 0.74261 0.85044 0.41645 1.00000
Fe12 Fe 0.75586 0.84381 0.02537 1.00000
Fe13 Fe 0.47595 0.67709 0.18963 1.00000
Fe14 Fe 0.50348 0.86645 0.72713 1.00000
Fe15 Fe 0.74412 0.18651 0.68358 1.00000
Fe16 Fe 0.73972 0.33150 0.21742 1.00000
H1 H 0.99681 0.40092 0.67830 1.00000
H2 H 0.98901 0.44572 0.39664 1.00000
H3 H 0.14942 0.90148 0.13249 1.00000
H4 H 0.97650 0.65635 0.48646 1.00000
H5 H 0.99601 0.02110 0.57840 1.00000
H6 H 0.89907 0.60749 0.78360 1.00000
H7 H 0.25016 0.50010 0.03154 1.00000
H8 H 0.20764 0.08748 0.19647 1.00000
H9 H 0.50547 0.40328 0.67357 1.00000
H10 H 0.48984 0.02735 0.57308 1.00000
H11 H 0.52764 0.41916 0.42626 1.00000
H12 H 0.72892 0.49950 0.08738 1.00000
H13 H 0.50169 0.63165 0.44813 1.00000
H14 H 0.75984 0.08775 0.88764 1.00000
H15 H 0.81631 0.55121 0.94834 1.00000
H16 H 0.66098 0.06132 0.16443 1.00000
H17 H 0.53416 0.08111 0.03257 1.00000
H18 H 0.16061 0.95986 0.99524 1.00000
H19 H 0.62881 0.64421 0.61148 1.00000
H20 H 0.37495 0.61742 0.61706 1.00000
O1 O 0.99291 0.31672 0.71990 1.00000
O2 O 0.99477 0.05147 0.67370 1.00000
O3 O 0.99334 0.36246 0.34046 1.00000
O4 O 0.97527 0.29789 0.09696 1.00000
O5 O 0.22715 0.80463 0.22961 1.00000
O6 O 0.23990 0.53134 0.17836 1.00000
O7 O 0.25364 0.85692 0.84366 1.00000
O8 O 0.25800 0.81391 0.60737 1.00000
O9 O 0.98751 0.69420 0.40425 1.00000
O10 O 0.99205 0.97600 0.43072 1.00000
O11 O 0.03678 0.64466 0.75214 1.00000
O12 O 0.96264 0.68858 0.00878 1.00000
O13 O 0.24301 0.20239 0.87618 1.00000
O14 O 0.25322 0.48021 0.93391 1.00000
O15 O 0.23656 0.15616 0.26970 1.00000
O16 O 0.24295 0.20635 0.51230 1.00000
O17 O 0.49898 0.31957 0.71826 1.00000
O18 O 0.49424 0.06031 0.66886 1.00000
O19 O 0.50070 0.35950 0.34885 1.00000
O20 O 0.49177 0.30082 0.10012 1.00000
O21 O 0.74640 0.80241 0.21152 1.00000
O22 O 0.73210 0.52624 0.18109 1.00000
O23 O 0.75957 0.88552 0.84638 1.00000
O24 O 0.74296 0.80670 0.60781 1.00000
O25 O 0.49841 0.70195 0.38791 1.00000
O26 O 0.49454 0.97755 0.42960 1.00000
O27 O 0.48135 0.70935 0.00941 1.00000
O28 O 0.73877 0.18342 0.86981 1.00000
O29 O 0.76188 0.45519 0.92495 1.00000
O30 O 0.74020 0.15265 0.27694 1.00000
O31 O 0.74459 0.20891 0.51248 1.00000
O32 O 0.58569 0.00980 0.08451 1.00000
O33 O 0.07391 0.96745 0.07488 1.00000
O34 O 0.51630 0.56692 0.60333 1.00000
