Ba2Sr3Re3ClO15
Alexandria ALEXAlex-ID: agm010843259 · Space group: P6_3cm (#185)
Basic Information
Formula
Ba2Sr3Re3ClO15
Alex-ID
agm010843259
Elements
5
Sites
48
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
816.33
ų
Cell a
11.0812
Å
Cell b
11.0812
Å
Cell c
7.6765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr3Re3ClO15
Ba
4.00 · 8.3%
Sr
6.00 · 12.5%
Re
6.00 · 12.5%
Cl
2.00 · 4.2%
O
30.00 · 62.5%
Energy & Stability
Energy above hull
0.0275
eV/atom
Formation energy
-2.7621
eV/atom
Corrected total energy
-376.3499
eV
Raw total energy
-355.2812
eV
Electronic Structure
Indirect band gap
2.4688
eV
Direct band gap
2.4736
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB2C3D3E15_0_spg185
Decomposition
Ba3Sr2Re3ClO15 Sr5Re3ClO15
Computed at
2024-07-24 19:02:05.827260
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: agm010843259).
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 agm010843259
data_agm010843259
_cell_length_a 11.08122
_cell_length_b 11.08122
_cell_length_c 7.67646
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 816.33163
_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 0.33333 0.66667 0.45222 1.00000
Ba2 Ba 0.66667 0.33333 0.95222 1.00000
Ba3 Ba 0.33333 0.66667 0.95222 1.00000
Ba4 Ba 0.66667 0.33333 0.45222 1.00000
Sr1 Sr 0.71930 0.00000 0.20932 1.00000
Sr2 Sr 0.00000 0.71930 0.20932 1.00000
Sr3 Sr 0.28070 0.00000 0.70932 1.00000
Sr4 Sr 0.00000 0.28070 0.70932 1.00000
Sr5 Sr 0.28070 0.28070 0.20932 1.00000
Sr6 Sr 0.71930 0.71930 0.70932 1.00000
Re1 Re 0.39009 0.00000 0.16416 1.00000
Re2 Re 0.00000 0.39009 0.16416 1.00000
Re3 Re 0.60991 0.00000 0.66416 1.00000
Re4 Re 0.00000 0.60991 0.66416 1.00000
Re5 Re 0.60991 0.60991 0.16416 1.00000
Re6 Re 0.39009 0.39009 0.66416 1.00000
Cl1 Cl 0.00000 0.00000 0.19820 1.00000
Cl2 Cl 0.00000 0.00000 0.69820 1.00000
O1 O 0.12965 0.57957 0.19647 1.00000
O2 O 0.42043 0.55008 0.19647 1.00000
O3 O 0.87035 0.42043 0.69647 1.00000
O4 O 0.42043 0.87035 0.69647 1.00000
O5 O 0.44992 0.87035 0.19647 1.00000
O6 O 0.57957 0.44992 0.69647 1.00000
O7 O 0.44992 0.57957 0.69647 1.00000
O8 O 0.57957 0.12965 0.19647 1.00000
O9 O 0.55008 0.12965 0.69647 1.00000
O10 O 0.55008 0.42043 0.19647 1.00000
O11 O 0.12965 0.55008 0.69647 1.00000
O12 O 0.87035 0.44992 0.19647 1.00000
O13 O 0.13199 0.38421 0.02362 1.00000
O14 O 0.61579 0.74778 0.02362 1.00000
O15 O 0.86801 0.61579 0.52362 1.00000
O16 O 0.61579 0.86801 0.52362 1.00000
O17 O 0.25222 0.86801 0.02362 1.00000
O18 O 0.38421 0.25222 0.52362 1.00000
O19 O 0.25222 0.38421 0.52362 1.00000
O20 O 0.38421 0.13199 0.02362 1.00000
O21 O 0.74778 0.13199 0.52362 1.00000
O22 O 0.74778 0.61579 0.02362 1.00000
O23 O 0.13199 0.74778 0.52362 1.00000
O24 O 0.86801 0.25222 0.02362 1.00000
O25 O 0.30648 0.00000 0.35841 1.00000
O26 O 0.00000 0.30648 0.35841 1.00000
O27 O 0.69352 0.00000 0.85841 1.00000
O28 O 0.00000 0.69352 0.85841 1.00000
O29 O 0.69352 0.69352 0.35841 1.00000
O30 O 0.30648 0.30648 0.85841 1.00000
