Ba2In2S5
Alexandria ALEXAlex-ID: agm005247185 · Space group: Pbca (#61)
Basic Information
Formula
Ba2In2S5
Alex-ID
agm005247185
Elements
3
Sites
72
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
2,077.72
ų
Cell a
12.0292
Å
Cell b
12.9097
Å
Cell c
13.3793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2In2S5
Ba
16.00 · 22.2%
In
16.00 · 22.2%
S
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6729
eV/atom
Corrected total energy
-360.6214
eV
Raw total energy
-334.0830
eV
Electronic Structure
Indirect band gap
1.9825
eV
Direct band gap
1.9825
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C5_80_spg61
Decomposition
Ba2In2S5
Computed at
2023-04-19 20:33:29.424897
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: agm005247185).
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 agm005247185
data_agm005247185
_cell_length_a 12.02923
_cell_length_b 12.90968
_cell_length_c 13.37934
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2077.72333
_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 0.74946 0.25292 0.69108 1.00000
Ba2 Ba 0.24946 0.74708 0.80892 1.00000
Ba3 Ba 0.75054 0.75292 0.30892 1.00000
Ba4 Ba 0.25054 0.24708 0.19108 1.00000
Ba5 Ba 0.25054 0.74708 0.30892 1.00000
Ba6 Ba 0.75054 0.25292 0.19108 1.00000
Ba7 Ba 0.24946 0.24708 0.69108 1.00000
Ba8 Ba 0.74946 0.75292 0.80892 1.00000
Ba9 Ba 0.50255 0.47591 0.80487 1.00000
Ba10 Ba 0.00255 0.52409 0.69513 1.00000
Ba11 Ba 0.99745 0.97591 0.19513 1.00000
Ba12 Ba 0.49745 0.02409 0.30487 1.00000
Ba13 Ba 0.49745 0.52409 0.19513 1.00000
Ba14 Ba 0.99745 0.47591 0.30487 1.00000
Ba15 Ba 0.00255 0.02409 0.80487 1.00000
Ba16 Ba 0.50255 0.97591 0.69513 1.00000
In1 In 0.55681 0.29795 0.44979 1.00000
In2 In 0.05681 0.70205 0.05021 1.00000
In3 In 0.94319 0.79795 0.55021 1.00000
In4 In 0.44319 0.20205 0.94979 1.00000
In5 In 0.44319 0.70205 0.55021 1.00000
In6 In 0.94319 0.29795 0.94979 1.00000
In7 In 0.05681 0.20205 0.44979 1.00000
In8 In 0.55681 0.79795 0.05021 1.00000
In9 In 0.77524 0.53413 0.02874 1.00000
In10 In 0.27524 0.46587 0.47126 1.00000
In11 In 0.72476 0.03413 0.97126 1.00000
In12 In 0.22476 0.96587 0.52874 1.00000
In13 In 0.22476 0.46587 0.97126 1.00000
In14 In 0.72476 0.53413 0.52874 1.00000
In15 In 0.27524 0.96587 0.02874 1.00000
In16 In 0.77524 0.03413 0.47126 1.00000
S1 S 0.75564 0.35564 0.46078 1.00000
S2 S 0.25564 0.64436 0.03922 1.00000
S3 S 0.74436 0.85564 0.53922 1.00000
S4 S 0.24436 0.14436 0.96078 1.00000
S5 S 0.24436 0.64436 0.53922 1.00000
S6 S 0.74436 0.35564 0.96078 1.00000
S7 S 0.25564 0.14436 0.46078 1.00000
S8 S 0.75564 0.85564 0.03922 1.00000
S9 S 0.23960 0.48831 0.78969 1.00000
S10 S 0.73960 0.51169 0.71031 1.00000
S11 S 0.26040 0.98831 0.21031 1.00000
S12 S 0.76040 0.01169 0.28969 1.00000
S13 S 0.76040 0.51169 0.21031 1.00000
S14 S 0.26040 0.48831 0.28969 1.00000
S15 S 0.73960 0.01169 0.78969 1.00000
S16 S 0.23960 0.98831 0.71031 1.00000
S17 S 0.42986 0.38795 0.56910 1.00000
S18 S 0.00365 0.22317 0.27551 1.00000
S19 S 0.92986 0.61205 0.93090 1.00000
S20 S 0.57014 0.11205 0.06910 1.00000
S21 S 0.57014 0.61205 0.43090 1.00000
S22 S 0.07014 0.38795 0.06910 1.00000
S23 S 0.92986 0.11205 0.56910 1.00000
S24 S 0.42986 0.88795 0.93090 1.00000
S25 S 0.90595 0.11969 0.02403 1.00000
S26 S 0.40595 0.88031 0.47597 1.00000
S27 S 0.59405 0.61969 0.97597 1.00000
S28 S 0.09405 0.38031 0.52403 1.00000
S29 S 0.09405 0.88031 0.97597 1.00000
S30 S 0.59405 0.11969 0.52403 1.00000
S31 S 0.40595 0.38031 0.02403 1.00000
S32 S 0.90595 0.61969 0.47597 1.00000
S33 S 0.00365 0.72317 0.22449 1.00000
S34 S 0.50365 0.27683 0.27551 1.00000
S35 S 0.49635 0.22317 0.77551 1.00000
S36 S 0.99635 0.77683 0.72449 1.00000
S37 S 0.99635 0.27683 0.77551 1.00000
S38 S 0.49635 0.72317 0.72449 1.00000
S39 S 0.50365 0.77683 0.22449 1.00000
S40 S 0.07014 0.88795 0.43090 1.00000
