Sr2Fe2H2OF10
Alexandria ALEXAlex-ID: agm005283655 · Space group: Cmce (#64)
Basic Information
Formula
Sr2Fe2H2OF10
Alex-ID
agm005283655
Elements
5
Sites
68
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
872.83
ų
Cell a
10.8071
Å
Cell b
10.8071
Å
Cell c
10.9407
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr2Fe2H2OF10
Sr
8.00 · 11.8%
Fe
8.00 · 11.8%
H
8.00 · 11.8%
O
4.00 · 5.9%
F
40.00 · 58.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0733
eV/atom
Corrected total energy
-392.7716
eV
Raw total energy
-368.0984
eV
Electronic Structure
Indirect band gap
3.5735
eV
Direct band gap
3.5758
eV
DOS at Fermi level
0.0000
Total magnetisation
39.8833
μB
Additional Information
Prototype ID
AB2C2D2E10_7_spg64
Decomposition
Sr2Fe2H2OF10
Computed at
2023-03-22 10:00:00.977927
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: agm005283655).
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 agm005283655
data_agm005283655
_cell_length_a 10.80707
_cell_length_b 10.80707
_cell_length_c 10.94074
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 136.91606
_cell_volume 872.82528
_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
Sr1 Sr 0.53113 0.96887 0.75000 1.00000
Sr2 Sr 0.96887 0.53113 0.25000 1.00000
Sr3 Sr 0.46887 0.03113 0.25000 1.00000
Sr4 Sr 0.03113 0.46887 0.75000 1.00000
Sr5 Sr 0.61968 0.38032 0.95299 1.00000
Sr6 Sr 0.38032 0.61968 0.04701 1.00000
Sr7 Sr 0.88032 0.11968 0.45299 1.00000
Sr8 Sr 0.11968 0.88032 0.54701 1.00000
Fe1 Fe 0.71649 0.78351 0.75000 1.00000
Fe2 Fe 0.78351 0.71649 0.25000 1.00000
Fe3 Fe 0.28351 0.21649 0.25000 1.00000
Fe4 Fe 0.21649 0.28351 0.75000 1.00000
Fe5 Fe 0.68259 0.31741 0.56495 1.00000
Fe6 Fe 0.31741 0.68259 0.43505 1.00000
Fe7 Fe 0.81741 0.18259 0.06495 1.00000
Fe8 Fe 0.18259 0.81741 0.93505 1.00000
H1 H 0.45697 0.33643 0.57893 1.00000
H2 H 0.33643 0.45697 0.42107 1.00000
H3 H 0.83643 0.95697 0.07893 1.00000
H4 H 0.95697 0.83643 0.92107 1.00000
H5 H 0.54303 0.66357 0.42107 1.00000
H6 H 0.66357 0.54303 0.57893 1.00000
H7 H 0.16357 0.04303 0.92107 1.00000
H8 H 0.04303 0.16357 0.07893 1.00000
O1 O 0.58357 0.41643 0.54861 1.00000
O2 O 0.41643 0.58357 0.45139 1.00000
O3 O 0.91643 0.08357 0.04861 1.00000
O4 O 0.08357 0.91643 0.95139 1.00000
F1 F 0.69695 0.90589 0.63569 1.00000
F2 F 0.90589 0.69695 0.36431 1.00000
F3 F 0.40589 0.19695 0.13569 1.00000
F4 F 0.19695 0.40589 0.86431 1.00000
F5 F 0.30305 0.09411 0.36431 1.00000
F6 F 0.09411 0.30305 0.63569 1.00000
F7 F 0.59411 0.80305 0.86431 1.00000
F8 F 0.80305 0.59411 0.13569 1.00000
F9 F 0.44683 0.07000 0.57897 1.00000
F10 F 0.07000 0.44683 0.42103 1.00000
F11 F 0.57000 0.94683 0.07897 1.00000
F12 F 0.94683 0.57000 0.92103 1.00000
F13 F 0.55317 0.93000 0.42103 1.00000
F14 F 0.93000 0.55317 0.57897 1.00000
F15 F 0.43000 0.05317 0.92103 1.00000
F16 F 0.05317 0.43000 0.07897 1.00000
F17 F 0.24853 0.17837 0.62539 1.00000
F18 F 0.17837 0.24853 0.37461 1.00000
F19 F 0.67837 0.74853 0.12539 1.00000
F20 F 0.74853 0.67837 0.87461 1.00000
F21 F 0.75147 0.82163 0.37461 1.00000
F22 F 0.82163 0.75147 0.62539 1.00000
F23 F 0.32163 0.25147 0.87461 1.00000
F24 F 0.25147 0.32163 0.12539 1.00000
F25 F 0.80117 0.19883 0.88861 1.00000
F26 F 0.19883 0.80117 0.11139 1.00000
F27 F 0.69883 0.30117 0.38861 1.00000
F28 F 0.30117 0.69883 0.61139 1.00000
F29 F 0.68003 0.31997 0.74686 1.00000
F30 F 0.31997 0.68003 0.25314 1.00000
F31 F 0.81997 0.18003 0.24686 1.00000
F32 F 0.18003 0.81997 0.75314 1.00000
F33 F 0.97155 0.02845 0.78753 1.00000
F34 F 0.02845 0.97155 0.21247 1.00000
F35 F 0.52845 0.47155 0.28753 1.00000
F36 F 0.47155 0.52845 0.71247 1.00000
F37 F 0.78099 0.21901 0.60222 1.00000
F38 F 0.21901 0.78099 0.39778 1.00000
F39 F 0.71901 0.28099 0.10222 1.00000
F40 F 0.28099 0.71901 0.89778 1.00000
