B5H11N2
Alexandria ALEXAlex-ID: agm005276928 · Space group: C2/c (#15)
Basic Information
Formula
B5H11N2
Alex-ID
agm005276928
Elements
3
Sites
72
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
609.71
ų
Cell a
7.8094
Å
Cell b
7.8094
Å
Cell c
10.1146
Å
α angle
84.63
°
β angle
84.63
°
γ angle
85.22
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B5H11N2
B
20.00 · 27.8%
H
44.00 · 61.1%
N
8.00 · 11.1%
Energy & Stability
Energy above hull
0.1484
eV/atom
Formation energy
-0.3246
eV/atom
Corrected total energy
-363.0888
eV
Raw total energy
-363.0888
eV
Electronic Structure
Indirect band gap
3.9716
eV
Direct band gap
3.9716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B5C11_4_spg15
Decomposition
BH6N B6H10N BN
Computed at
2023-05-30 04:10:33.448218
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: agm005276928).
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 agm005276928
data_agm005276928
_cell_length_a 7.80940
_cell_length_b 7.80940
_cell_length_c 10.11455
_cell_angle_alpha 84.62841
_cell_angle_beta 84.62841
_cell_angle_gamma 85.21633
_cell_volume 609.71210
_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 0.42813 0.77894 0.86191 1.00000
B2 B 0.22106 0.57187 0.63809 1.00000
B3 B 0.57187 0.22106 0.13809 1.00000
B4 B 0.77894 0.42813 0.36191 1.00000
B5 B 0.20583 0.82181 0.83667 1.00000
B6 B 0.17819 0.79417 0.66333 1.00000
B7 B 0.79417 0.17819 0.16333 1.00000
B8 B 0.82181 0.20583 0.33667 1.00000
B9 B 0.26834 0.61719 0.91597 1.00000
B10 B 0.38281 0.73166 0.58403 1.00000
B11 B 0.73166 0.38281 0.08403 1.00000
B12 B 0.61719 0.26834 0.41597 1.00000
B13 B 0.12479 0.63396 0.79138 1.00000
B14 B 0.36604 0.87521 0.70862 1.00000
B15 B 0.87521 0.36604 0.20862 1.00000
B16 B 0.63396 0.12479 0.29138 1.00000
B17 B 0.26091 0.44729 0.80010 1.00000
B18 B 0.55271 0.73909 0.69990 1.00000
B19 B 0.73909 0.55271 0.19990 1.00000
B20 B 0.44729 0.26091 0.30010 1.00000
H1 H 0.43936 0.60971 0.89571 1.00000
H2 H 0.39029 0.56064 0.60429 1.00000
H3 H 0.56064 0.39029 0.10429 1.00000
H4 H 0.60971 0.43936 0.39571 1.00000
H5 H 0.79155 0.39844 0.72055 1.00000
H6 H 0.60156 0.20845 0.77945 1.00000
H7 H 0.20845 0.60156 0.27945 1.00000
H8 H 0.39844 0.79155 0.22055 1.00000
H9 H 0.22441 0.17089 0.84238 1.00000
H10 H 0.82911 0.77559 0.65762 1.00000
H11 H 0.77559 0.82911 0.15762 1.00000
H12 H 0.17089 0.22441 0.34238 1.00000
H13 H 0.48807 0.85276 0.94380 1.00000
H14 H 0.14724 0.51193 0.55620 1.00000
H15 H 0.51193 0.14724 0.05620 1.00000
H16 H 0.85276 0.48807 0.44380 1.00000
H17 H 0.22705 0.58525 0.03239 1.00000
H18 H 0.04303 0.28008 0.79704 1.00000
H19 H 0.41475 0.77295 0.46761 1.00000
H20 H 0.58525 0.22705 0.53239 1.00000
H21 H 0.97777 0.60178 0.82375 1.00000
H22 H 0.39822 0.02223 0.67625 1.00000
H23 H 0.02223 0.39822 0.17625 1.00000
H24 H 0.60178 0.97777 0.32375 1.00000
H25 H 0.11299 0.92745 0.89333 1.00000
H26 H 0.07255 0.88701 0.60667 1.00000
H27 H 0.88701 0.07255 0.10667 1.00000
H28 H 0.92745 0.11299 0.39333 1.00000
H29 H 0.25235 0.85838 0.11778 1.00000
H30 H 0.14162 0.74765 0.38222 1.00000
H31 H 0.74765 0.14162 0.88222 1.00000
H32 H 0.85838 0.25235 0.61778 1.00000
H33 H 0.40281 0.41209 0.28126 1.00000
H34 H 0.58791 0.59719 0.21874 1.00000
H35 H 0.59719 0.58791 0.71874 1.00000
H36 H 0.41209 0.40281 0.78126 1.00000
H37 H 0.28990 0.10797 0.44875 1.00000
H38 H 0.89203 0.71010 0.05125 1.00000
H39 H 0.71010 0.89203 0.55125 1.00000
H40 H 0.10797 0.28990 0.94875 1.00000
H41 H 0.28008 0.04303 0.29704 1.00000
H42 H 0.95697 0.71992 0.20296 1.00000
H43 H 0.71992 0.95697 0.70296 1.00000
H44 H 0.77295 0.41475 0.96761 1.00000
N1 N 0.15324 0.28664 0.85030 1.00000
N2 N 0.71336 0.84676 0.64970 1.00000
N3 N 0.84676 0.71336 0.14970 1.00000
N4 N 0.28664 0.15324 0.35030 1.00000
N5 N 0.84482 0.27402 0.71665 1.00000
N6 N 0.72598 0.15518 0.78335 1.00000
N7 N 0.15518 0.72598 0.28335 1.00000
N8 N 0.27402 0.84482 0.21665 1.00000
