Ba3FeH12S2O17
Alexandria ALEXAlex-ID: agm006296807 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3FeH12S2O17
Alex-ID
agm006296807
Elements
5
Sites
70
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
853.88
ų
Cell a
9.1771
Å
Cell b
9.1771
Å
Cell c
11.7072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3FeH12S2O17
Ba
6.00 · 8.6%
Fe
2.00 · 2.9%
H
24.00 · 34.3%
S
4.00 · 5.7%
O
34.00 · 48.6%
Energy & Stability
Energy above hull
0.0398
eV/atom
Formation energy
-1.9670
eV/atom
Corrected total energy
-428.9914
eV
Raw total energy
-396.9937
eV
Electronic Structure
Indirect band gap
1.9740
eV
Direct band gap
2.0032
eV
DOS at Fermi level
0.0000
Total magnetisation
3.6429
μB
Additional Information
Prototype ID
AB2C3D12E17_0_spg190
Decomposition
FeHO2 BaH8O5 BaSO4 BaO10 H2O
Computed at
2024-10-26 22:06:44.839022
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: agm006296807).
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 agm006296807
data_agm006296807
_cell_length_a 9.17709
_cell_length_b 9.17709
_cell_length_c 11.70725
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 853.87652
_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
Ba1 Ba 0.15675 0.31349 0.25000 1.00000
Ba2 Ba 0.15675 0.84325 0.25000 1.00000
Ba3 Ba 0.68651 0.84325 0.25000 1.00000
Ba4 Ba 0.84325 0.68651 0.75000 1.00000
Ba5 Ba 0.31349 0.15675 0.75000 1.00000
Ba6 Ba 0.84325 0.15675 0.75000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.00000 0.00000 0.50000 1.00000
H1 H 0.85217 0.14783 0.05007 1.00000
H2 H 0.29567 0.14783 0.05007 1.00000
H3 H 0.85217 0.70433 0.05007 1.00000
H4 H 0.85217 0.14783 0.44993 1.00000
H5 H 0.29567 0.14783 0.44993 1.00000
H6 H 0.85217 0.70433 0.44993 1.00000
H7 H 0.70433 0.85217 0.55007 1.00000
H8 H 0.14783 0.85217 0.55007 1.00000
H9 H 0.14783 0.29567 0.55007 1.00000
H10 H 0.70433 0.85217 0.94993 1.00000
H11 H 0.14783 0.85217 0.94993 1.00000
H12 H 0.14783 0.29567 0.94993 1.00000
H13 H 0.56415 0.43585 0.18518 1.00000
H14 H 0.87170 0.43585 0.18518 1.00000
H15 H 0.56415 0.12830 0.18518 1.00000
H16 H 0.56415 0.43585 0.31482 1.00000
H17 H 0.87170 0.43585 0.31482 1.00000
H18 H 0.56415 0.12830 0.31482 1.00000
H19 H 0.12830 0.56415 0.68518 1.00000
H20 H 0.43585 0.56415 0.68518 1.00000
H21 H 0.43585 0.87170 0.68518 1.00000
H22 H 0.12830 0.56415 0.81482 1.00000
H23 H 0.43585 0.56415 0.81482 1.00000
H24 H 0.43585 0.87170 0.81482 1.00000
S1 S 0.33333 0.66667 0.01122 1.00000
S2 S 0.33333 0.66667 0.48878 1.00000
S3 S 0.66667 0.33333 0.51122 1.00000
S4 S 0.66667 0.33333 0.98878 1.00000
O1 O 0.33333 0.66667 0.88284 1.00000
O2 O 0.33333 0.66667 0.61716 1.00000
O3 O 0.66667 0.33333 0.38284 1.00000
O4 O 0.66667 0.33333 0.11716 1.00000
O5 O 0.24470 0.48941 0.05220 1.00000
O6 O 0.24470 0.75530 0.05220 1.00000
O7 O 0.51059 0.75530 0.05220 1.00000
O8 O 0.24470 0.48941 0.44780 1.00000
O9 O 0.24470 0.75530 0.44780 1.00000
O10 O 0.51059 0.75530 0.44780 1.00000
O11 O 0.75530 0.51059 0.55220 1.00000
O12 O 0.48941 0.24470 0.55220 1.00000
O13 O 0.75530 0.24470 0.55220 1.00000
O14 O 0.75530 0.51059 0.94780 1.00000
O15 O 0.48941 0.24470 0.94780 1.00000
O16 O 0.75530 0.24470 0.94780 1.00000
O17 O 0.90291 0.09709 0.09868 1.00000
O18 O 0.19417 0.09709 0.09868 1.00000
O19 O 0.90291 0.80583 0.09868 1.00000
O20 O 0.90291 0.09709 0.40132 1.00000
O21 O 0.19417 0.09709 0.40132 1.00000
O22 O 0.90291 0.80583 0.40132 1.00000
O23 O 0.80583 0.90291 0.59868 1.00000
O24 O 0.09709 0.90291 0.59868 1.00000
O25 O 0.09709 0.19417 0.59868 1.00000
O26 O 0.80583 0.90291 0.90132 1.00000
O27 O 0.09709 0.90291 0.90132 1.00000
O28 O 0.09709 0.19417 0.90132 1.00000
O29 O 0.52370 0.47630 0.25000 1.00000
O30 O 0.95260 0.47630 0.25000 1.00000
O31 O 0.52370 0.04740 0.25000 1.00000
O32 O 0.04740 0.52370 0.75000 1.00000
O33 O 0.47630 0.52370 0.75000 1.00000
O34 O 0.47630 0.95260 0.75000 1.00000
