Ba(H8O5)2
Alexandria ALEXAlex-ID: agm005274523 · Space group: P2/c (#13)
Basic Information
Formula
Ba(H8O5)2
Alex-ID
agm005274523
Elements
3
Sites
54
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
468.97
ų
Cell a
6.3705
Å
Cell b
6.3557
Å
Cell c
11.5830
Å
α angle
90.42
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba(H8O5)2
Ba
2.00 · 3.7%
H
32.00 · 59.3%
O
20.00 · 37.0%
Energy & Stability
Energy above hull
0.0260
eV/atom
Formation energy
-1.4692
eV/atom
Corrected total energy
-286.0204
eV
Raw total energy
-271.9746
eV
Electronic Structure
Indirect band gap
3.8731
eV
Direct band gap
3.8876
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2581
μB
Additional Information
Prototype ID
AB10C16_20_spg7
Decomposition
BaH8O5 BaO10 H2O
Computed at
2022-12-16 15:31:08.270183
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: agm005274523).
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 agm005274523
data_agm005274523
_cell_length_a 6.37054
_cell_length_b 6.35571
_cell_length_c 11.58298
_cell_angle_alpha 90.42152
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 468.97416
_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 0.99935 0.99826 0.49786 1.00000
Ba2 Ba 0.00065 0.99826 0.99786 1.00000
H1 H 0.72214 0.39868 0.39062 1.00000
H2 H 0.95484 0.44687 0.34608 1.00000
H3 H 0.20717 0.73318 0.27712 1.00000
H4 H 0.28743 0.60702 0.38595 1.00000
H5 H 0.39851 0.28249 0.38988 1.00000
H6 H 0.44247 0.04762 0.34516 1.00000
H7 H 0.73597 0.79326 0.27723 1.00000
H8 H 0.60832 0.71592 0.38617 1.00000
H9 H 0.27786 0.39868 0.89062 1.00000
H10 H 0.04516 0.44687 0.84608 1.00000
H11 H 0.79283 0.73318 0.77712 1.00000
H12 H 0.71257 0.60702 0.88595 1.00000
H13 H 0.55753 0.04762 0.84516 1.00000
H14 H 0.60149 0.28249 0.88988 1.00000
H15 H 0.26403 0.79326 0.77723 1.00000
H16 H 0.39168 0.71592 0.88617 1.00000
H17 H 0.27651 0.59767 0.60478 1.00000
H18 H 0.04381 0.54959 0.64934 1.00000
H19 H 0.79197 0.26347 0.71849 1.00000
H20 H 0.71143 0.38958 0.60963 1.00000
H21 H 0.60002 0.71418 0.60561 1.00000
H22 H 0.55583 0.94907 0.65022 1.00000
H23 H 0.26320 0.20355 0.71851 1.00000
H24 H 0.39043 0.28045 0.60932 1.00000
H25 H 0.72349 0.59767 0.10478 1.00000
H26 H 0.95619 0.54959 0.14934 1.00000
H27 H 0.20803 0.26347 0.21849 1.00000
H28 H 0.28857 0.38958 0.10963 1.00000
H29 H 0.44417 0.94907 0.15022 1.00000
H30 H 0.39998 0.71418 0.10561 1.00000
H31 H 0.73680 0.20355 0.21851 1.00000
H32 H 0.60957 0.28045 0.10932 1.00000
O1 O 0.50140 0.49751 0.43344 1.00000
O2 O 0.49860 0.49751 0.93344 1.00000
O3 O 0.49732 0.49880 0.56195 1.00000
O4 O 0.50268 0.49880 0.06195 1.00000
O5 O 0.85432 0.33018 0.35808 1.00000
O6 O 0.15754 0.67507 0.35142 1.00000
O7 O 0.32779 0.15012 0.35775 1.00000
O8 O 0.67544 0.84524 0.35084 1.00000
O9 O 0.14568 0.33018 0.85808 1.00000
O10 O 0.84246 0.67507 0.85142 1.00000
O11 O 0.67221 0.15012 0.85775 1.00000
O12 O 0.32456 0.84524 0.85084 1.00000
O13 O 0.14445 0.66622 0.63739 1.00000
O14 O 0.84140 0.32175 0.64416 1.00000
O15 O 0.67061 0.84664 0.63767 1.00000
O16 O 0.32340 0.15127 0.64485 1.00000
O17 O 0.85555 0.66622 0.13739 1.00000
O18 O 0.15860 0.32175 0.14416 1.00000
O19 O 0.32939 0.84664 0.13767 1.00000
O20 O 0.67660 0.15127 0.14485 1.00000
