Ba3In2H6S(OF)8
Alexandria ALEXAlex-ID: agm006263262 · Space group: C2/c (#15)
Basic Information
Formula
Ba3In2H6S(OF)8
Alex-ID
agm006263262
Elements
6
Sites
56
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
875.33
ų
Cell a
9.0782
Å
Cell b
9.0782
Å
Cell c
11.7995
Å
α angle
88.80
°
β angle
91.20
°
γ angle
115.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3In2H6S(OF)8
Ba
6.00 · 10.7%
In
4.00 · 7.1%
H
12.00 · 21.4%
S
2.00 · 3.6%
O
16.00 · 28.6%
F
16.00 · 28.6%
Energy & Stability
Energy above hull
0.0254
eV/atom
Formation energy
-2.5963
eV/atom
Corrected total energy
-317.1986
eV
Raw total energy
-304.6351
eV
Electronic Structure
Indirect band gap
4.0465
eV
Direct band gap
4.0639
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3115
μB
Additional Information
Prototype ID
AB2C3D6E8F8_0_spg15
Decomposition
Ba3In2F12 In(HO)3 H2O BaSO4
Computed at
2025-01-31 20:03:00
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: agm006263262).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006263262
data_agm006263262
_cell_length_a 9.07816
_cell_length_b 9.07816
_cell_length_c 11.79951
_cell_angle_alpha 88.79641
_cell_angle_beta 91.20359
_cell_angle_gamma 115.78714
_cell_volume 875.32546
_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 0.96014 0.96014 0.25000 1.00000
Ba2 Ba 0.03986 0.03986 0.75000 1.00000
Ba3 Ba 0.52948 0.02950 0.30749 1.00000
Ba4 Ba 0.02950 0.52948 0.19251 1.00000
Ba5 Ba 0.47052 0.97050 0.69251 1.00000
Ba6 Ba 0.97050 0.47052 0.80749 1.00000
In1 In 0.12200 0.69799 0.51287 1.00000
In2 In 0.69799 0.12200 0.98713 1.00000
In3 In 0.30201 0.87800 0.01287 1.00000
In4 In 0.87800 0.30201 0.48713 1.00000
H1 H 0.46481 0.20845 0.08455 1.00000
H2 H 0.20845 0.46481 0.41545 1.00000
H3 H 0.53519 0.79155 0.91545 1.00000
H4 H 0.79155 0.53519 0.58455 1.00000
H5 H 0.54747 0.65204 0.34400 1.00000
H6 H 0.65204 0.54747 0.15600 1.00000
H7 H 0.45253 0.34796 0.65600 1.00000
H8 H 0.34796 0.45253 0.84400 1.00000
H9 H 0.64786 0.76767 0.44108 1.00000
H10 H 0.76767 0.64786 0.05892 1.00000
H11 H 0.35214 0.23233 0.55892 1.00000
H12 H 0.23233 0.35214 0.94108 1.00000
S1 S 0.67445 0.67445 0.75000 1.00000
S2 S 0.32555 0.32555 0.25000 1.00000
O1 O 0.48368 0.11030 0.07148 1.00000
O2 O 0.11030 0.48368 0.42852 1.00000
O3 O 0.51632 0.88970 0.92852 1.00000
O4 O 0.88970 0.51632 0.57148 1.00000
O5 O 0.63461 0.76395 0.35878 1.00000
O6 O 0.76395 0.63461 0.14122 1.00000
O7 O 0.36539 0.23605 0.64122 1.00000
O8 O 0.23605 0.36539 0.85878 1.00000
O9 O 0.45236 0.37479 0.16036 1.00000
O10 O 0.83615 0.69777 0.80152 1.00000
O11 O 0.54764 0.62521 0.83964 1.00000
O12 O 0.62521 0.54764 0.66036 1.00000
O13 O 0.30223 0.16385 0.30152 1.00000
O14 O 0.16385 0.30223 0.19848 1.00000
O15 O 0.69777 0.83615 0.69848 1.00000
O16 O 0.37479 0.45236 0.33964 1.00000
F1 F 0.24987 0.95559 0.85181 1.00000
F2 F 0.78417 0.33047 0.32336 1.00000
F3 F 0.66953 0.21583 0.82336 1.00000
F4 F 0.21583 0.66953 0.67664 1.00000
F5 F 0.37136 0.84142 0.47883 1.00000
F6 F 0.84142 0.37136 0.02117 1.00000
F7 F 0.62864 0.15858 0.52117 1.00000
F8 F 0.15858 0.62864 0.97883 1.00000
F9 F 0.09062 0.87657 0.08146 1.00000
F10 F 0.87657 0.09062 0.41854 1.00000
F11 F 0.90938 0.12343 0.91854 1.00000
F12 F 0.12343 0.90938 0.58146 1.00000
F13 F 0.75013 0.04441 0.14819 1.00000
F14 F 0.04441 0.75013 0.35181 1.00000
F15 F 0.95559 0.24987 0.64819 1.00000
F16 F 0.33047 0.78417 0.17664 1.00000
