Ba3Li2B10(H3O11)2
Alexandria ALEXAlex-ID: agm005287561 · Space group: C2/c (#15)
Basic Information
Formula
Ba3Li2B10(H3O11)2
Alex-ID
agm005287561
Elements
5
Sites
86
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
876.27
ų
Cell a
6.8436
Å
Cell b
6.8436
Å
Cell c
21.0308
Å
α angle
78.54
°
β angle
78.54
°
γ angle
66.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li2B10(H3O11)2
Ba
6.00 · 7.0%
Li
4.00 · 4.7%
B
20.00 · 23.3%
H
12.00 · 14.0%
O
44.00 · 51.2%
Energy & Stability
Energy above hull
0.0004
eV/atom
Formation energy
-2.6609
eV/atom
Corrected total energy
-638.6157
eV
Raw total energy
-607.7150
eV
Electronic Structure
Indirect band gap
5.3101
eV
Direct band gap
5.3101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1279
μB
Additional Information
Prototype ID
A2B3C6D10E22_0_spg15
Decomposition
BaLi(B3O5)3 Li3B5(HO5)2 Ba3B6H2O13 H2O
Computed at
2023-03-23 03:06:04.956514
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: agm005287561).
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 agm005287561
data_agm005287561
_cell_length_a 6.84359
_cell_length_b 6.84359
_cell_length_c 21.03083
_cell_angle_alpha 78.54255
_cell_angle_beta 78.54255
_cell_angle_gamma 66.31845
_cell_volume 876.27090
_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 0.85167 0.93189 0.09845 1.00000
Ba2 Ba 0.06811 0.14833 0.40155 1.00000
Ba3 Ba 0.14833 0.06811 0.90155 1.00000
Ba4 Ba 0.93189 0.85167 0.59845 1.00000
Ba5 Ba 0.72658 0.27342 0.25000 1.00000
Ba6 Ba 0.27342 0.72658 0.75000 1.00000
Li1 Li 0.24457 0.20723 0.03837 1.00000
Li2 Li 0.79277 0.75543 0.46163 1.00000
Li3 Li 0.75543 0.79277 0.96163 1.00000
Li4 Li 0.20723 0.24457 0.53837 1.00000
B1 B 0.36724 0.42897 0.13137 1.00000
B2 B 0.57103 0.63276 0.36863 1.00000
B3 B 0.63276 0.57103 0.86863 1.00000
B4 B 0.42897 0.36724 0.63137 1.00000
B5 B 0.15941 0.42223 0.24632 1.00000
B6 B 0.57777 0.84059 0.25368 1.00000
B7 B 0.84059 0.57777 0.75368 1.00000
B8 B 0.42223 0.15941 0.74632 1.00000
B9 B 0.73712 0.47002 0.08874 1.00000
B10 B 0.52998 0.26288 0.41126 1.00000
B11 B 0.26288 0.52998 0.91126 1.00000
B12 B 0.47002 0.73712 0.58874 1.00000
B13 B 0.38996 0.74626 0.04924 1.00000
B14 B 0.25374 0.61004 0.45076 1.00000
B15 B 0.61004 0.25374 0.95076 1.00000
B16 B 0.74626 0.38996 0.54924 1.00000
B17 B 0.27144 0.10408 0.18454 1.00000
B18 B 0.89592 0.72856 0.31546 1.00000
B19 B 0.72856 0.89592 0.81546 1.00000
B20 B 0.10408 0.27144 0.68454 1.00000
H1 H 0.84742 0.36268 0.00090 1.00000
H2 H 0.63732 0.15258 0.49910 1.00000
H3 H 0.15258 0.63732 0.99910 1.00000
H4 H 0.36268 0.84742 0.50090 1.00000
H5 H 0.00762 0.42472 0.12822 1.00000
H6 H 0.57528 0.99238 0.37178 1.00000
H7 H 0.99238 0.57528 0.87178 1.00000
H8 H 0.42472 0.00762 0.62822 1.00000
H9 H 0.19686 0.83954 0.18881 1.00000
H10 H 0.16046 0.80314 0.31119 1.00000
H11 H 0.80314 0.16046 0.81119 1.00000
H12 H 0.83954 0.19686 0.68881 1.00000
O1 O 0.60232 0.35010 0.12574 1.00000
O2 O 0.64990 0.39768 0.37426 1.00000
O3 O 0.39768 0.64990 0.87426 1.00000
O4 O 0.35010 0.60232 0.62574 1.00000
O5 O 0.28676 0.26197 0.12673 1.00000
O6 O 0.73803 0.71324 0.37327 1.00000
O7 O 0.71324 0.73803 0.87327 1.00000
O8 O 0.26197 0.28676 0.62673 1.00000
O9 O 0.61094 0.67693 0.05232 1.00000
O10 O 0.32307 0.38906 0.44768 1.00000
O11 O 0.38906 0.32307 0.94768 1.00000
O12 O 0.67693 0.61094 0.55232 1.00000
O13 O 0.15687 0.22267 0.24317 1.00000
O14 O 0.77733 0.84313 0.25683 1.00000
O15 O 0.84313 0.77733 0.75683 1.00000
O16 O 0.22267 0.15687 0.74317 1.00000
O17 O 0.28078 0.60990 0.08049 1.00000
O18 O 0.39010 0.71922 0.41951 1.00000
O19 O 0.71922 0.39010 0.91951 1.00000
O20 O 0.60990 0.28078 0.58049 1.00000
O21 O 0.90836 0.33457 0.04183 1.00000
O22 O 0.66543 0.09164 0.45817 1.00000
O23 O 0.09164 0.66543 0.95817 1.00000
O24 O 0.33457 0.90836 0.54183 1.00000
O25 O 0.85030 0.51105 0.13544 1.00000
O26 O 0.48895 0.14970 0.36456 1.00000
O27 O 0.14970 0.48895 0.86456 1.00000
O28 O 0.51105 0.85030 0.63544 1.00000
O29 O 0.04473 0.51011 0.30222 1.00000
O30 O 0.48989 0.95527 0.19778 1.00000
O31 O 0.95527 0.48989 0.69778 1.00000
O32 O 0.51011 0.04473 0.80222 1.00000
O33 O 0.13805 0.99414 0.17267 1.00000
O34 O 0.00586 0.86195 0.32733 1.00000
O35 O 0.86195 0.00586 0.82733 1.00000
O36 O 0.99414 0.13805 0.67267 1.00000
O37 O 0.27830 0.93461 0.01623 1.00000
O38 O 0.06539 0.72170 0.48377 1.00000
O39 O 0.72170 0.06539 0.98377 1.00000
O40 O 0.93461 0.27830 0.51623 1.00000
O41 O 0.27472 0.51499 0.19804 1.00000
O42 O 0.48501 0.72528 0.30196 1.00000
O43 O 0.72528 0.48501 0.80196 1.00000
O44 O 0.51499 0.27472 0.69804 1.00000
