BaH8(ClO6)2
Alexandria ALEXAlex-ID: agm006709686 · Space group: P-1 (#2)
Basic Information
Formula
BaH8(ClO6)2
Alex-ID
agm006709686
Elements
4
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
567.45
ų
Cell a
7.4431
Å
Cell b
7.8363
Å
Cell c
10.2344
Å
α angle
85.97
°
β angle
84.57
°
γ angle
72.91
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaH8(ClO6)2
Ba
2.00 · 4.3%
H
16.00 · 34.8%
Cl
4.00 · 8.7%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0110
eV/atom
Formation energy
-1.2921
eV/atom
Corrected total energy
-239.1286
eV
Raw total energy
-222.2737
eV
Electronic Structure
Indirect band gap
5.4028
eV
Direct band gap
5.4028
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5633
μB
Additional Information
Prototype ID
AB2C8D12_8_spg2
Decomposition
Ba(ClO4)2 H2O
Computed at
2024-12-21 16:29:00
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: agm006709686).
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 agm006709686
data_agm006709686
_cell_length_a 7.44306
_cell_length_b 7.83628
_cell_length_c 10.23438
_cell_angle_alpha 85.96649
_cell_angle_beta 84.57463
_cell_angle_gamma 72.91040
_cell_volume 567.44946
_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 0.46738 0.07567 0.26417 1.00000
Ba2 Ba 0.53262 0.92433 0.73583 1.00000
H1 H 0.75160 0.14592 0.98536 1.00000
H2 H 0.24840 0.85408 0.01464 1.00000
H3 H 0.76252 0.94137 0.99831 1.00000
H4 H 0.23748 0.05863 0.00169 1.00000
H5 H 0.34498 0.77132 0.47499 1.00000
H6 H 0.65502 0.22868 0.52501 1.00000
H7 H 0.56579 0.71839 0.47607 1.00000
H8 H 0.43421 0.28161 0.52393 1.00000
H9 H 0.08098 0.31438 0.45329 1.00000
H10 H 0.91902 0.68562 0.54671 1.00000
H11 H 0.16408 0.46406 0.38651 1.00000
H12 H 0.83592 0.53594 0.61349 1.00000
H13 H 0.21007 0.35509 0.02101 1.00000
H14 H 0.78993 0.64491 0.97899 1.00000
H15 H 0.06076 0.30551 0.12017 1.00000
H16 H 0.93924 0.69449 0.87983 1.00000
Cl1 Cl 0.03944 0.84289 0.29906 1.00000
Cl2 Cl 0.96056 0.15711 0.70094 1.00000
Cl3 Cl 0.64566 0.52267 0.21308 1.00000
Cl4 Cl 0.35434 0.47733 0.78692 1.00000
O1 O 0.70030 0.05903 0.03704 1.00000
O2 O 0.29970 0.94097 0.96296 1.00000
O3 O 0.19234 0.26012 0.08480 1.00000
O4 O 0.80766 0.73988 0.91520 1.00000
O5 O 0.45062 0.81926 0.48568 1.00000
O6 O 0.54938 0.18074 0.51432 1.00000
O7 O 0.19231 0.33430 0.40314 1.00000
O8 O 0.80769 0.66570 0.59686 1.00000
O9 O 0.12620 0.71447 0.40552 1.00000
O10 O 0.87380 0.28553 0.59448 1.00000
O11 O 0.79882 0.45929 0.11014 1.00000
O12 O 0.20118 0.54071 0.88986 1.00000
O13 O 0.55180 0.71123 0.18450 1.00000
O14 O 0.44820 0.28877 0.81550 1.00000
O15 O 0.50997 0.42100 0.21032 1.00000
O16 O 0.49003 0.57900 0.78968 1.00000
O17 O 0.83756 0.90738 0.33473 1.00000
O18 O 0.16244 0.09262 0.66527 1.00000
O19 O 0.11891 0.99340 0.29122 1.00000
O20 O 0.88109 0.00660 0.70878 1.00000
O21 O 0.07676 0.75488 0.17555 1.00000
O22 O 0.92324 0.24512 0.82445 1.00000
O23 O 0.72135 0.49731 0.34118 1.00000
O24 O 0.27865 0.50269 0.65882 1.00000
