BaB12(H2O)6
Alexandria ALEXAlex-ID: agm005253053 · Space group: Cmcm (#63)
Basic Information
Formula
BaB12(H2O)6
Alex-ID
agm005253053
Elements
4
Sites
62
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
804.26
ų
Cell a
7.8554
Å
Cell b
7.8554
Å
Cell c
13.2419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.18
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaB12(H2O)6
Ba
2.00 · 3.2%
B
24.00 · 38.7%
H
24.00 · 38.7%
O
12.00 · 19.4%
Energy & Stability
Energy above hull
0.8117
eV/atom
Formation energy
-0.3832
eV/atom
Corrected total energy
-325.1166
eV
Raw total energy
-316.6892
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.1939
eV
DOS at Fermi level
8.3987
Total magnetisation
1.0121
μB
Additional Information
Prototype ID
AB6C12D12_0_spg63
Decomposition
BaB8H4O15 BH9 Ba(BH)12 B2O3
Computed at
2023-05-30 05:38:52.486969
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: agm005253053).
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 agm005253053
data_agm005253053
_cell_length_a 7.85538
_cell_length_b 7.85538
_cell_length_c 13.24192
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.17832
_cell_volume 804.26027
_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 0.78742 0.78742 0.25000 1.00000
Ba2 Ba 0.21258 0.21258 0.75000 1.00000
B1 B 0.33139 0.33139 0.98738 1.00000
B2 B 0.66861 0.66861 0.01262 1.00000
B3 B 0.33139 0.33139 0.51262 1.00000
B4 B 0.66861 0.66861 0.48738 1.00000
B5 B 0.41189 0.41189 0.10535 1.00000
B6 B 0.58811 0.58811 0.89465 1.00000
B7 B 0.41189 0.41189 0.39465 1.00000
B8 B 0.58811 0.58811 0.60535 1.00000
B9 B 0.48797 0.63666 0.09635 1.00000
B10 B 0.36334 0.51203 0.90365 1.00000
B11 B 0.48797 0.63666 0.40365 1.00000
B12 B 0.36334 0.51203 0.59635 1.00000
B13 B 0.51203 0.36334 0.90365 1.00000
B14 B 0.63666 0.48797 0.09635 1.00000
B15 B 0.51203 0.36334 0.59635 1.00000
B16 B 0.63666 0.48797 0.40365 1.00000
B17 B 0.54053 0.29877 0.02998 1.00000
B18 B 0.70123 0.45947 0.97002 1.00000
B19 B 0.54053 0.29877 0.47002 1.00000
B20 B 0.70123 0.45947 0.52998 1.00000
B21 B 0.45947 0.70123 0.97002 1.00000
B22 B 0.29877 0.54053 0.02998 1.00000
B23 B 0.45947 0.70123 0.52998 1.00000
B24 B 0.29877 0.54053 0.47002 1.00000
H1 H 0.21239 0.21239 0.97693 1.00000
H2 H 0.78761 0.78761 0.02307 1.00000
H3 H 0.21239 0.21239 0.52307 1.00000
H4 H 0.78761 0.78761 0.47693 1.00000
H5 H 0.35128 0.35128 0.18590 1.00000
H6 H 0.64872 0.64872 0.81410 1.00000
H7 H 0.35128 0.35128 0.31410 1.00000
H8 H 0.64872 0.64872 0.68590 1.00000
H9 H 0.47549 0.73471 0.16501 1.00000
H10 H 0.26529 0.52451 0.83499 1.00000
H11 H 0.47549 0.73471 0.33499 1.00000
H12 H 0.26529 0.52451 0.66501 1.00000
H13 H 0.52451 0.26529 0.83499 1.00000
H14 H 0.73471 0.47549 0.16501 1.00000
H15 H 0.52451 0.26529 0.66501 1.00000
H16 H 0.73471 0.47549 0.33499 1.00000
H17 H 0.57050 0.15845 0.05032 1.00000
H18 H 0.84155 0.42950 0.94968 1.00000
H19 H 0.57050 0.15845 0.44968 1.00000
H20 H 0.84155 0.42950 0.55032 1.00000
H21 H 0.42950 0.84155 0.94968 1.00000
H22 H 0.15845 0.57050 0.05032 1.00000
H23 H 0.42950 0.84155 0.55032 1.00000
H24 H 0.15845 0.57050 0.44968 1.00000
O1 O 0.22719 0.92409 0.25000 1.00000
O2 O 0.07591 0.77281 0.75000 1.00000
O3 O 0.77281 0.07591 0.75000 1.00000
O4 O 0.92409 0.22719 0.25000 1.00000
O5 O 0.13965 0.89150 0.33381 1.00000
O6 O 0.10850 0.86035 0.66619 1.00000
O7 O 0.13965 0.89150 0.16619 1.00000
O8 O 0.10850 0.86035 0.83381 1.00000
O9 O 0.86035 0.10850 0.66619 1.00000
O10 O 0.89150 0.13965 0.33381 1.00000
O11 O 0.86035 0.10850 0.83381 1.00000
O12 O 0.89150 0.13965 0.16619 1.00000
