B5H8NO12
Alexandria ALEXAlex-ID: agm006236476 · Space group: C2/c (#15)
Basic Information
Formula
B5H8NO12
Alex-ID
agm006236476
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
571.66
ų
Cell a
7.1464
Å
Cell b
7.1464
Å
Cell c
11.6040
Å
α angle
88.62
°
β angle
88.62
°
γ angle
105.12
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B5H8NO12
B
10.00 · 19.2%
H
16.00 · 30.8%
N
2.00 · 3.8%
O
24.00 · 46.2%
Energy & Stability
Energy above hull
0.2204
eV/atom
Formation energy
-1.8187
eV/atom
Corrected total energy
-348.0844
eV
Raw total energy
-331.2295
eV
Electronic Structure
Indirect band gap
2.5343
eV
Direct band gap
2.5343
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0763
μB
Additional Information
Prototype ID
AB5C8D12_6_spg15
Decomposition
BHO2 N2O B(HO)3
Computed at
2023-11-02 13:31:23
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: agm006236476).
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 agm006236476
data_agm006236476
_cell_length_a 7.14645
_cell_length_b 7.14645
_cell_length_c 11.60403
_cell_angle_alpha 88.61602
_cell_angle_beta 88.61602
_cell_angle_gamma 105.12282
_cell_volume 571.66246
_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
B1 B 0.78111 0.21889 0.75000 1.00000
B2 B 0.21889 0.78111 0.25000 1.00000
B3 B 0.63500 0.21637 0.55235 1.00000
B4 B 0.78363 0.36500 0.94765 1.00000
B5 B 0.36500 0.78363 0.44765 1.00000
B6 B 0.21637 0.63500 0.05235 1.00000
B7 B 0.97721 0.25568 0.56594 1.00000
B8 B 0.74432 0.02279 0.93406 1.00000
B9 B 0.02279 0.74432 0.43406 1.00000
B10 B 0.25568 0.97721 0.06594 1.00000
H1 H 0.18151 0.20441 0.73777 1.00000
H2 H 0.79559 0.81849 0.76223 1.00000
H3 H 0.81849 0.79559 0.26223 1.00000
H4 H 0.20441 0.18151 0.23777 1.00000
H5 H 0.40558 0.16170 0.72646 1.00000
H6 H 0.83830 0.59442 0.77354 1.00000
H7 H 0.59442 0.83830 0.27354 1.00000
H8 H 0.16170 0.40558 0.22646 1.00000
H9 H 0.14299 0.28480 0.42472 1.00000
H10 H 0.71520 0.85701 0.07528 1.00000
H11 H 0.85701 0.71520 0.57528 1.00000
H12 H 0.28480 0.14299 0.92472 1.00000
H13 H 0.36576 0.23177 0.51312 1.00000
H14 H 0.76823 0.63424 0.98688 1.00000
H15 H 0.63424 0.76823 0.48688 1.00000
H16 H 0.23177 0.36576 0.01312 1.00000
N1 N 0.11695 0.88305 0.75000 1.00000
N2 N 0.88305 0.11695 0.25000 1.00000
O1 O 0.48899 0.21436 0.48040 1.00000
O2 O 0.78564 0.51101 0.01960 1.00000
O3 O 0.51101 0.78564 0.51960 1.00000
O4 O 0.21436 0.48899 0.98040 1.00000
O5 O 0.81575 0.23178 0.50043 1.00000
O6 O 0.76822 0.18425 0.99957 1.00000
O7 O 0.18425 0.76822 0.49957 1.00000
O8 O 0.23178 0.81575 0.00043 1.00000
O9 O 0.15421 0.28415 0.50967 1.00000
O10 O 0.71585 0.84579 0.99033 1.00000
O11 O 0.84579 0.71585 0.49033 1.00000
O12 O 0.28415 0.15421 0.00967 1.00000
O13 O 0.61587 0.20931 0.67209 1.00000
O14 O 0.79069 0.38413 0.82791 1.00000
O15 O 0.38413 0.79069 0.32791 1.00000
O16 O 0.20931 0.61587 0.17209 1.00000
O17 O 0.96836 0.25180 0.68408 1.00000
O18 O 0.74820 0.03164 0.81592 1.00000
O19 O 0.03164 0.74820 0.31592 1.00000
O20 O 0.25180 0.96836 0.18408 1.00000
O21 O 0.27309 0.13356 0.77179 1.00000
O22 O 0.86644 0.72691 0.72821 1.00000
O23 O 0.72691 0.86644 0.22821 1.00000
O24 O 0.13356 0.27309 0.27179 1.00000
