Ba3In2Cl2O5
Alexandria ALEXAlex-ID: agm016089397 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Ba3In2Cl2O5
Alex-ID
agm016089397
Elements
4
Sites
48
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,142.10
ų
Cell a
10.4208
Å
Cell b
10.4499
Å
Cell c
10.4880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3In2Cl2O5
Ba
12.00 · 25.0%
In
8.00 · 16.7%
Cl
8.00 · 16.7%
O
20.00 · 41.7%
Energy & Stability
Energy above hull
0.0324
eV/atom
Formation energy
-2.5473
eV/atom
Corrected total energy
-276.6931
eV
Raw total energy
-262.6473
eV
Electronic Structure
Indirect band gap
2.4250
eV
Direct band gap
2.4551
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0648
μB
Additional Information
Prototype ID
A2B2C3D5_2_spg19
Decomposition
Ba4Cl6O Ba2InClO3 In2O3
Computed at
2025-03-02 23:52:28
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: agm016089397).
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 agm016089397
data_agm016089397
_cell_length_a 10.42081
_cell_length_b 10.44989
_cell_length_c 10.48797
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1142.10051
_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 0.75746 0.57744 0.44543 1.00000
Ba2 Ba 0.74254 0.42256 0.94543 1.00000
Ba3 Ba 0.24254 0.07744 0.05457 1.00000
Ba4 Ba 0.25746 0.92256 0.55457 1.00000
Ba5 Ba 0.57795 0.98814 0.28049 1.00000
Ba6 Ba 0.92205 0.01186 0.78049 1.00000
Ba7 Ba 0.00692 0.72858 0.07970 1.00000
Ba8 Ba 0.49308 0.27142 0.57970 1.00000
Ba9 Ba 0.42205 0.48814 0.21951 1.00000
Ba10 Ba 0.07795 0.51186 0.71951 1.00000
Ba11 Ba 0.99308 0.22858 0.42030 1.00000
Ba12 Ba 0.50692 0.77142 0.92030 1.00000
In1 In 0.89727 0.89678 0.41173 1.00000
In2 In 0.60273 0.10322 0.91173 1.00000
In3 In 0.89692 0.09985 0.11274 1.00000
In4 In 0.60308 0.90015 0.61274 1.00000
In5 In 0.10273 0.39678 0.08827 1.00000
In6 In 0.39727 0.60322 0.58827 1.00000
In7 In 0.10308 0.59985 0.38726 1.00000
In8 In 0.39692 0.40015 0.88726 1.00000
Cl1 Cl 0.80242 0.28521 0.65308 1.00000
Cl2 Cl 0.69758 0.71479 0.15308 1.00000
Cl3 Cl 0.19438 0.16424 0.74900 1.00000
Cl4 Cl 0.30562 0.83576 0.24900 1.00000
Cl5 Cl 0.69438 0.33576 0.25100 1.00000
Cl6 Cl 0.80562 0.66424 0.75100 1.00000
Cl7 Cl 0.30242 0.21479 0.34692 1.00000
Cl8 Cl 0.19758 0.78521 0.84692 1.00000
O1 O 0.28405 0.32903 0.03323 1.00000
O2 O 0.21595 0.67097 0.53323 1.00000
O3 O 0.48863 0.00589 0.03784 1.00000
O4 O 0.01137 0.99411 0.53784 1.00000
O5 O 0.98863 0.49411 0.96216 1.00000
O6 O 0.51137 0.50589 0.46216 1.00000
O7 O 0.78405 0.17097 0.96677 1.00000
O8 O 0.71595 0.82903 0.46677 1.00000
O9 O 0.49151 0.03124 0.51510 1.00000
O10 O 0.00849 0.96876 0.01510 1.00000
O11 O 0.03742 0.23021 0.17228 1.00000
O12 O 0.46258 0.76979 0.67228 1.00000
O13 O 0.96258 0.73021 0.32772 1.00000
O14 O 0.53742 0.26979 0.82772 1.00000
O15 O 0.17091 0.54220 0.21036 1.00000
O16 O 0.32909 0.45780 0.71036 1.00000
O17 O 0.82909 0.04220 0.28964 1.00000
O18 O 0.67091 0.95780 0.78964 1.00000
O19 O 0.99151 0.46876 0.48490 1.00000
O20 O 0.50849 0.53124 0.98490 1.00000
