BaB8H4O15
Alexandria ALEXAlex-ID: agm006733729 · Space group: P2_1 (#4)
Basic Information
Formula
BaB8H4O15
Alex-ID
agm006733729
Elements
4
Sites
56
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
635.59
ų
Cell a
8.2554
Å
Cell b
8.0266
Å
Cell c
10.0967
Å
α angle
71.81
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaB8H4O15
Ba
2.00 · 3.6%
B
16.00 · 28.6%
H
8.00 · 14.3%
O
30.00 · 53.6%
Energy & Stability
Energy above hull
0.0007
eV/atom
Formation energy
-2.6355
eV/atom
Corrected total energy
-432.9361
eV
Raw total energy
-411.8674
eV
Electronic Structure
Indirect band gap
5.3621
eV
Direct band gap
5.3621
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C8D15_0_spg4
Decomposition
BaB8H4O15
Computed at
2024-10-13 02:47:12.780049
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: agm006733729).
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 agm006733729
data_agm006733729
_cell_length_a 8.25537
_cell_length_b 8.02658
_cell_length_c 10.09667
_cell_angle_alpha 71.80919
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 635.59272
_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 0.12892 0.86609 0.28499 1.00000
Ba2 Ba 0.62892 0.13391 0.71501 1.00000
B1 B 0.09507 0.38392 0.53044 1.00000
B2 B 0.71540 0.87992 0.28258 1.00000
B3 B 0.77583 0.96048 0.02752 1.00000
B4 B 0.27583 0.03952 0.97248 1.00000
B5 B 0.21540 0.12008 0.71742 1.00000
B6 B 0.59507 0.61608 0.46956 1.00000
B7 B 0.53259 0.39097 0.14830 1.00000
B8 B 0.03259 0.60903 0.85170 1.00000
B9 B 0.59435 0.61837 0.72200 1.00000
B10 B 0.09435 0.38163 0.27800 1.00000
B11 B 0.53025 0.10909 0.09104 1.00000
B12 B 0.03025 0.89091 0.90896 1.00000
B13 B 0.53097 0.11148 0.35101 1.00000
B14 B 0.03097 0.88852 0.64899 1.00000
B15 B 0.78579 0.98061 0.48339 1.00000
B16 B 0.28579 0.01939 0.51661 1.00000
H1 H 0.06960 0.37501 0.82719 1.00000
H2 H 0.56960 0.62499 0.17281 1.00000
H3 H 0.06150 0.31765 0.10348 1.00000
H4 H 0.56150 0.68235 0.89652 1.00000
H5 H 0.09011 0.60106 0.11006 1.00000
H6 H 0.59011 0.39894 0.88994 1.00000
H7 H 0.03921 0.59688 0.58584 1.00000
H8 H 0.53921 0.40312 0.41416 1.00000
O1 O 0.09646 0.96380 0.76051 1.00000
O2 O 0.82925 0.90151 0.38679 1.00000
O3 O 0.56488 0.73638 0.79423 1.00000
O4 O 0.81567 0.87643 0.16335 1.00000
O5 O 0.86609 0.95741 0.91393 1.00000
O6 O 0.36609 0.04259 0.08607 1.00000
O7 O 0.32925 0.09849 0.61321 1.00000
O8 O 0.06488 0.26362 0.20577 1.00000
O9 O 0.12268 0.28448 0.66610 1.00000
O10 O 0.62268 0.71552 0.33390 1.00000
O11 O 0.87522 0.97297 0.59990 1.00000
O12 O 0.37522 0.02703 0.40010 1.00000
O13 O 0.51403 0.30407 0.28802 1.00000
O14 O 0.01403 0.69593 0.71198 1.00000
O15 O 0.53360 0.30281 0.05174 1.00000
O16 O 0.03360 0.69719 0.94826 1.00000
O17 O 0.10407 0.31302 0.42151 1.00000
O18 O 0.60407 0.68698 0.57849 1.00000
O19 O 0.55052 0.44273 0.49837 1.00000
O20 O 0.05052 0.55727 0.50163 1.00000
O21 O 0.55172 0.57147 0.09844 1.00000
O22 O 0.05172 0.42853 0.90156 1.00000
O23 O 0.61625 0.44194 0.78730 1.00000
O24 O 0.11625 0.55806 0.21270 1.00000
O25 O 0.14713 0.91884 0.53549 1.00000
O26 O 0.64713 0.08116 0.46451 1.00000
O27 O 0.13481 0.94337 0.00458 1.00000
O28 O 0.63481 0.05663 0.99542 1.00000
O29 O 0.31567 0.12357 0.83665 1.00000
O30 O 0.59647 0.03620 0.23949 1.00000
