B5H4NO8
Alexandria ALEXAlex-ID: agm003280697 · Space group: Pbca (#61)
Basic Information
Formula
B5H4NO8
Alex-ID
agm003280697
Elements
4
Sites
144
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,448.25
ų
Cell a
7.8155
Å
Cell b
12.3776
Å
Cell c
14.9710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B5H4NO8
B
40.00 · 27.8%
H
32.00 · 22.2%
N
8.00 · 5.6%
O
64.00 · 44.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2488
eV/atom
Corrected total energy
-1,075.5421
eV
Raw total energy
-1,030.5955
eV
Electronic Structure
Indirect band gap
5.8895
eV
Direct band gap
5.8895
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C5D8_4_spg61
Decomposition
B5H4NO8
Computed at
2022-05-30 21:57:23.479556
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: agm003280697).
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 agm003280697
data_agm003280697
_cell_length_a 7.81550
_cell_length_b 12.37758
_cell_length_c 14.97103
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1448.25232
_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 0.03535 0.27843 0.36886 1.00000
B2 B 0.53535 0.22157 0.63114 1.00000
B3 B 0.96465 0.77843 0.13114 1.00000
B4 B 0.46465 0.72157 0.86886 1.00000
B5 B 0.96465 0.72157 0.63114 1.00000
B6 B 0.46465 0.77843 0.36886 1.00000
B7 B 0.03535 0.22157 0.86886 1.00000
B8 B 0.53535 0.27843 0.13114 1.00000
B9 B 0.89436 0.10704 0.41922 1.00000
B10 B 0.39436 0.39296 0.58078 1.00000
B11 B 0.10564 0.60704 0.08078 1.00000
B12 B 0.60564 0.89296 0.91922 1.00000
B13 B 0.10564 0.89296 0.58078 1.00000
B14 B 0.60564 0.60704 0.41922 1.00000
B15 B 0.89436 0.39296 0.91922 1.00000
B16 B 0.39436 0.10704 0.08078 1.00000
B17 B 0.98738 0.47347 0.34268 1.00000
B18 B 0.48738 0.02653 0.65732 1.00000
B19 B 0.01262 0.97347 0.15732 1.00000
B20 B 0.51262 0.52653 0.84268 1.00000
B21 B 0.01262 0.52653 0.65732 1.00000
B22 B 0.51262 0.97347 0.34268 1.00000
B23 B 0.98738 0.02653 0.84268 1.00000
B24 B 0.48738 0.47347 0.15732 1.00000
B25 B 0.19276 0.42040 0.45197 1.00000
B26 B 0.69276 0.07960 0.54803 1.00000
B27 B 0.80724 0.92040 0.04803 1.00000
B28 B 0.30724 0.57960 0.95197 1.00000
B29 B 0.80724 0.57960 0.54803 1.00000
B30 B 0.30724 0.92040 0.45197 1.00000
B31 B 0.19276 0.07960 0.95197 1.00000
B32 B 0.69276 0.42040 0.04803 1.00000
B33 B 0.05753 0.10514 0.28380 1.00000
B34 B 0.55753 0.39486 0.71620 1.00000
B35 B 0.94247 0.60514 0.21620 1.00000
B36 B 0.44247 0.89486 0.78380 1.00000
B37 B 0.94247 0.89486 0.71620 1.00000
B38 B 0.44247 0.60514 0.28380 1.00000
B39 B 0.05753 0.39486 0.78380 1.00000
B40 B 0.55753 0.10514 0.21620 1.00000
H1 H 0.56653 0.39264 0.36803 1.00000
H2 H 0.06653 0.10736 0.63197 1.00000
H3 H 0.43347 0.89264 0.13197 1.00000
H4 H 0.93347 0.60736 0.86803 1.00000
H5 H 0.43347 0.60736 0.63197 1.00000
H6 H 0.93347 0.89264 0.36803 1.00000
H7 H 0.56653 0.10736 0.86803 1.00000
H8 H 0.06653 0.39264 0.13197 1.00000
H9 H 0.58400 0.27531 0.31049 1.00000
H10 H 0.08400 0.22469 0.68951 1.00000
H11 H 0.41600 0.77531 0.18951 1.00000
H12 H 0.91600 0.72469 0.81049 1.00000
H13 H 0.41600 0.72469 0.68951 1.00000
H14 H 0.91600 0.77531 0.31049 1.00000
H15 H 0.58400 0.22469 0.81049 1.00000
H16 H 0.08400 0.27531 0.18951 1.00000
H17 H 0.46098 0.28211 0.40440 1.00000
H18 H 0.96098 0.21789 0.59560 1.00000
H19 H 0.53902 0.78211 0.09560 1.00000
H20 H 0.03902 0.71789 0.90440 1.00000
H21 H 0.53902 0.71789 0.59560 1.00000
H22 H 0.03902 0.78211 0.40440 1.00000
H23 H 0.46098 0.21789 0.90440 1.00000
H24 H 0.96098 0.28211 0.09560 1.00000
H25 H 0.67770 0.28720 0.41174 1.00000
H26 H 0.17770 0.21280 0.58826 1.00000
H27 H 0.32230 0.78720 0.08826 1.00000
H28 H 0.82230 0.71280 0.91174 1.00000
H29 H 0.32230 0.71280 0.58826 1.00000
H30 H 0.82230 0.78720 0.41174 1.00000
H31 H 0.67770 0.21280 0.91174 1.00000
H32 H 0.17770 0.28720 0.08826 1.00000
N1 N 0.57173 0.30925 0.37443 1.00000
N2 N 0.07173 0.19075 0.62557 1.00000
N3 N 0.42827 0.80925 0.12557 1.00000
N4 N 0.92827 0.69075 0.87443 1.00000
N5 N 0.42827 0.69075 0.62557 1.00000
N6 N 0.92827 0.80925 0.37443 1.00000
N7 N 0.57173 0.19075 0.87443 1.00000
N8 N 0.07173 0.30925 0.12557 1.00000
O1 O 0.80019 0.04676 0.47932 1.00000
O2 O 0.30019 0.45324 0.52068 1.00000
O3 O 0.19981 0.54676 0.02068 1.00000
O4 O 0.69981 0.95324 0.97932 1.00000
O5 O 0.19981 0.95324 0.52068 1.00000
O6 O 0.69981 0.54676 0.47932 1.00000
O7 O 0.80019 0.45324 0.97932 1.00000
O8 O 0.30019 0.04676 0.02068 1.00000
O9 O 0.91149 0.21601 0.42414 1.00000
O10 O 0.41149 0.28399 0.57586 1.00000
O11 O 0.08851 0.71601 0.07586 1.00000
O12 O 0.58851 0.78399 0.92414 1.00000
O13 O 0.08851 0.78399 0.57586 1.00000
O14 O 0.58851 0.71601 0.42414 1.00000
O15 O 0.91149 0.28399 0.92414 1.00000
O16 O 0.41149 0.21601 0.07586 1.00000
O17 O 0.10437 0.21021 0.29575 1.00000
O18 O 0.60437 0.28979 0.70425 1.00000
O19 O 0.89563 0.71021 0.20425 1.00000
O20 O 0.39563 0.78979 0.79575 1.00000
O21 O 0.89563 0.78979 0.70425 1.00000
O22 O 0.39563 0.71021 0.29575 1.00000
O23 O 0.10437 0.28979 0.79575 1.00000
O24 O 0.60437 0.21021 0.20425 1.00000
O25 O 0.94521 0.36947 0.32611 1.00000
O26 O 0.44521 0.13053 0.67389 1.00000
O27 O 0.05479 0.86947 0.17389 1.00000
O28 O 0.55479 0.63053 0.82611 1.00000
O29 O 0.05479 0.63053 0.67389 1.00000
O30 O 0.55479 0.86947 0.32611 1.00000
O31 O 0.94521 0.13053 0.82611 1.00000
O32 O 0.44521 0.36947 0.17389 1.00000
O33 O 0.17559 0.31495 0.42790 1.00000
O34 O 0.67559 0.18505 0.57210 1.00000
O35 O 0.82441 0.81495 0.07210 1.00000
O36 O 0.32441 0.68505 0.92790 1.00000
O37 O 0.82441 0.68505 0.57210 1.00000
O38 O 0.32441 0.81495 0.42790 1.00000
O39 O 0.17559 0.18505 0.92790 1.00000
O40 O 0.67559 0.31495 0.07210 1.00000
O41 O 0.58928 0.05818 0.29701 1.00000
O42 O 0.08928 0.44182 0.70299 1.00000
O43 O 0.41072 0.55818 0.20299 1.00000
O44 O 0.91072 0.94182 0.79701 1.00000
O45 O 0.41072 0.94182 0.70299 1.00000
O46 O 0.91072 0.55818 0.29701 1.00000
O47 O 0.58928 0.44182 0.79701 1.00000
O48 O 0.08928 0.05818 0.20299 1.00000
O49 O 0.97180 0.04746 0.35071 1.00000
O50 O 0.47180 0.45254 0.64929 1.00000
O51 O 0.02820 0.54746 0.14929 1.00000
O52 O 0.52820 0.95254 0.85071 1.00000
O53 O 0.02820 0.95254 0.64929 1.00000
O54 O 0.52820 0.54746 0.35071 1.00000
O55 O 0.97180 0.45254 0.85071 1.00000
O56 O 0.47180 0.04746 0.14929 1.00000
O57 O 0.39341 0.00258 0.40751 1.00000
O58 O 0.89341 0.49742 0.59249 1.00000
O59 O 0.60659 0.50258 0.09249 1.00000
O60 O 0.10659 0.99742 0.90751 1.00000
O61 O 0.60659 0.99742 0.59249 1.00000
O62 O 0.10659 0.50258 0.40751 1.00000
O63 O 0.39341 0.49742 0.90751 1.00000
O64 O 0.89341 0.00258 0.09249 1.00000
