B3H4NO5
Alexandria ALEXAlex-ID: agm003279348 · Space group: C2/c (#15)
Basic Information
Formula
B3H4NO5
Alex-ID
agm003279348
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
406.11
ų
Cell a
6.6918
Å
Cell b
6.6918
Å
Cell c
9.3373
Å
α angle
81.20
°
β angle
81.20
°
γ angle
82.81
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B3H4NO5
B
12.00 · 23.1%
H
16.00 · 30.8%
N
4.00 · 7.7%
O
20.00 · 38.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0030
eV/atom
Corrected total energy
-367.0961
eV
Raw total energy
-353.0503
eV
Electronic Structure
Indirect band gap
5.6717
eV
Direct band gap
5.6717
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D5_3_spg15
Decomposition
B3H4NO5
Computed at
2022-02-09 08:52:50.684984
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: agm003279348).
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 agm003279348
data_agm003279348
_cell_length_a 6.69178
_cell_length_b 6.69178
_cell_length_c 9.33733
_cell_angle_alpha 81.19522
_cell_angle_beta 81.19522
_cell_angle_gamma 82.80946
_cell_volume 406.10650
_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 0.20018 0.19641 0.27247 1.00000
B2 B 0.80359 0.79982 0.22753 1.00000
B3 B 0.79982 0.80359 0.72753 1.00000
B4 B 0.19641 0.20018 0.77247 1.00000
B5 B 0.56709 0.07528 0.32114 1.00000
B6 B 0.92472 0.43291 0.17886 1.00000
B7 B 0.43291 0.92472 0.67886 1.00000
B8 B 0.07528 0.56709 0.82114 1.00000
B9 B 0.88815 0.96863 0.43159 1.00000
B10 B 0.03137 0.11185 0.06841 1.00000
B11 B 0.11185 0.03137 0.56841 1.00000
B12 B 0.96863 0.88815 0.93159 1.00000
H1 H 0.36575 0.86324 0.10223 1.00000
H2 H 0.13676 0.63425 0.39777 1.00000
H3 H 0.63425 0.13676 0.89777 1.00000
H4 H 0.86324 0.36575 0.60223 1.00000
H5 H 0.32575 0.69405 0.99545 1.00000
H6 H 0.30595 0.67425 0.50455 1.00000
H7 H 0.67425 0.30595 0.00455 1.00000
H8 H 0.69405 0.32575 0.49545 1.00000
H9 H 0.51245 0.63881 0.11398 1.00000
H10 H 0.36119 0.48755 0.38602 1.00000
H11 H 0.48755 0.36119 0.88602 1.00000
H12 H 0.63881 0.51245 0.61398 1.00000
H13 H 0.54927 0.80466 0.96530 1.00000
H14 H 0.19534 0.45073 0.53470 1.00000
H15 H 0.45073 0.19534 0.03470 1.00000
H16 H 0.80466 0.54927 0.46530 1.00000
N1 N 0.43669 0.74570 0.04415 1.00000
N2 N 0.25430 0.56331 0.45585 1.00000
N3 N 0.56331 0.25430 0.95585 1.00000
N4 N 0.74570 0.43669 0.54415 1.00000
O1 O 0.08559 0.07505 0.40676 1.00000
O2 O 0.92495 0.91441 0.09324 1.00000
O3 O 0.91441 0.92495 0.59324 1.00000
O4 O 0.07505 0.08559 0.90676 1.00000
O5 O 0.20661 0.09452 0.14276 1.00000
O6 O 0.90548 0.79339 0.35724 1.00000
O7 O 0.79339 0.90548 0.85724 1.00000
O8 O 0.09452 0.20661 0.64276 1.00000
O9 O 0.59942 0.91003 0.24789 1.00000
O10 O 0.08997 0.40058 0.25211 1.00000
O11 O 0.40058 0.08997 0.75211 1.00000
O12 O 0.91003 0.59942 0.74789 1.00000
O13 O 0.40052 0.21684 0.30956 1.00000
O14 O 0.78316 0.59948 0.19044 1.00000
O15 O 0.59948 0.78316 0.69044 1.00000
O16 O 0.21684 0.40052 0.80956 1.00000
O17 O 0.70871 0.11034 0.40702 1.00000
O18 O 0.88966 0.29129 0.09298 1.00000
O19 O 0.29129 0.88966 0.59298 1.00000
O20 O 0.11034 0.70871 0.90702 1.00000
