B9H25C4NCl
Alexandria ALEXAlex-ID: agm005283523 · Space group: P2_1/c (#14)
Basic Information
Formula
B9H25C4NCl
Alex-ID
agm005283523
Elements
5
Sites
160
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,566.34
ų
Cell a
9.9146
Å
Cell b
10.9554
Å
Cell c
14.5279
Å
α angle
90.00
°
β angle
96.97
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B9H25C4NCl
B
36.00 · 22.5%
H
100.00 · 62.5%
C
16.00 · 10.0%
N
4.00 · 2.5%
Cl
4.00 · 2.5%
Energy & Stability
Energy above hull
0.1238
eV/atom
Formation energy
-0.2660
eV/atom
Corrected total energy
-791.3248
eV
Raw total energy
-791.3248
eV
Electronic Structure
Indirect band gap
3.6998
eV
Direct band gap
3.6998
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D9E25_0_spg14
Decomposition
B11H2CCl11 B6H10N H4C B10H11C2 BN
Computed at
2024-10-05 01:49:45
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: agm005283523).
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 agm005283523
data_agm005283523
_cell_length_a 9.91455
_cell_length_b 10.95545
_cell_length_c 14.52794
_cell_angle_alpha 90.00000
_cell_angle_beta 96.97015
_cell_angle_gamma 90.00000
_cell_volume 1566.33874
_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 0.38969 0.28581 0.51446 1.00000
B2 B 0.61031 0.78581 0.98554 1.00000
B3 B 0.61031 0.71419 0.48554 1.00000
B4 B 0.38969 0.21419 0.01446 1.00000
B5 B 0.28822 0.28636 0.60783 1.00000
B6 B 0.71178 0.78636 0.89217 1.00000
B7 B 0.71178 0.71364 0.39217 1.00000
B8 B 0.28822 0.21364 0.10783 1.00000
B9 B 0.33487 0.14499 0.56131 1.00000
B10 B 0.66513 0.64499 0.93869 1.00000
B11 B 0.66513 0.85501 0.43869 1.00000
B12 B 0.33487 0.35501 0.06131 1.00000
B13 B 0.29104 0.32342 0.41375 1.00000
B14 B 0.70896 0.82342 0.08625 1.00000
B15 B 0.70896 0.67658 0.58625 1.00000
B16 B 0.29104 0.17658 0.91375 1.00000
B17 B 0.32118 0.16600 0.44101 1.00000
B18 B 0.67882 0.66600 0.05899 1.00000
B19 B 0.67882 0.83400 0.55899 1.00000
B20 B 0.32118 0.33400 0.94101 1.00000
B21 B 0.19420 0.06781 0.50238 1.00000
B22 B 0.80580 0.56781 0.99762 1.00000
B23 B 0.80580 0.93219 0.49762 1.00000
B24 B 0.19420 0.43219 0.00238 1.00000
B25 B 0.17704 0.16327 0.60772 1.00000
B26 B 0.82296 0.66327 0.89228 1.00000
B27 B 0.82296 0.83673 0.39228 1.00000
B28 B 0.17704 0.33673 0.10772 1.00000
B29 B 0.11843 0.32208 0.58343 1.00000
B30 B 0.88157 0.82208 0.91657 1.00000
B31 B 0.88157 0.67792 0.41657 1.00000
B32 B 0.11843 0.17792 0.08343 1.00000
B33 B 0.25507 0.39441 0.51997 1.00000
B34 B 0.74493 0.89441 0.98003 1.00000
B35 B 0.74493 0.60559 0.48003 1.00000
B36 B 0.25507 0.10559 0.01997 1.00000
H1 H 0.80048 0.08070 0.69693 1.00000
H2 H 0.19952 0.58070 0.80307 1.00000
H3 H 0.19952 0.91930 0.30307 1.00000
H4 H 0.80048 0.41930 0.19693 1.00000
H5 H 0.68047 0.17124 0.62323 1.00000
H6 H 0.31953 0.67124 0.87677 1.00000
H7 H 0.31953 0.82876 0.37677 1.00000
H8 H 0.68047 0.32876 0.12323 1.00000
H9 H 0.85249 0.22429 0.65270 1.00000
H10 H 0.14751 0.72429 0.84730 1.00000
H11 H 0.14751 0.77571 0.34730 1.00000
H12 H 0.85249 0.27571 0.15270 1.00000
H13 H 0.65585 0.41197 0.79687 1.00000
H14 H 0.34415 0.91197 0.70313 1.00000
H15 H 0.34415 0.58803 0.20313 1.00000
H16 H 0.65585 0.08803 0.29687 1.00000
H17 H 0.76912 0.41275 0.70940 1.00000
H18 H 0.23088 0.91275 0.79060 1.00000
H19 H 0.23088 0.58725 0.29060 1.00000
H20 H 0.76912 0.08725 0.20940 1.00000
H21 H 0.59665 0.36157 0.68083 1.00000
H22 H 0.40335 0.86157 0.81917 1.00000
H23 H 0.40335 0.63843 0.31917 1.00000
H24 H 0.59665 0.13843 0.18083 1.00000
H25 H 0.87567 0.14691 0.85397 1.00000
H26 H 0.12433 0.64691 0.64603 1.00000
H27 H 0.12433 0.85309 0.14603 1.00000
H28 H 0.87567 0.35309 0.35397 1.00000
H29 H 0.92923 0.28962 0.80854 1.00000
H30 H 0.07077 0.78962 0.69146 1.00000
H31 H 0.07077 0.71038 0.19146 1.00000
H32 H 0.92923 0.21038 0.30854 1.00000
H33 H 0.81482 0.28948 0.89554 1.00000
H34 H 0.18518 0.78948 0.60446 1.00000
H35 H 0.18518 0.71052 0.10446 1.00000
H36 H 0.81482 0.21052 0.39554 1.00000
H37 H 0.64575 0.07683 0.81371 1.00000
H38 H 0.35425 0.57683 0.68629 1.00000
H39 H 0.35425 0.92317 0.18629 1.00000
H40 H 0.64575 0.42317 0.31371 1.00000
H41 H 0.58235 0.21675 0.85620 1.00000
H42 H 0.41765 0.71675 0.64380 1.00000
H43 H 0.41765 0.78325 0.14380 1.00000
H44 H 0.58235 0.28325 0.35620 1.00000
H45 H 0.52601 0.16802 0.73988 1.00000
H46 H 0.47399 0.66802 0.76012 1.00000
H47 H 0.47399 0.83198 0.26012 1.00000
H48 H 0.52601 0.33198 0.23988 1.00000
H49 H 0.50787 0.31206 0.52630 1.00000
H50 H 0.49213 0.81206 0.97370 1.00000
H51 H 0.49213 0.68794 0.47370 1.00000
H52 H 0.50787 0.18794 0.02630 1.00000
H53 H 0.33674 0.32127 0.68287 1.00000
H54 H 0.66326 0.82127 0.81713 1.00000
H55 H 0.66326 0.67873 0.31713 1.00000
H56 H 0.33674 0.17873 0.18287 1.00000
H57 H 0.42228 0.07966 0.59832 1.00000
H58 H 0.57772 0.57966 0.90168 1.00000
H59 H 0.57772 0.92034 0.40168 1.00000
H60 H 0.42228 0.42034 0.09832 1.00000
H61 H 0.32678 0.37477 0.34852 1.00000
H62 H 0.67322 0.87477 0.15148 1.00000
H63 H 0.67322 0.62523 0.65148 1.00000
H64 H 0.32678 0.12523 0.84852 1.00000
H65 H 0.37931 0.10751 0.38860 1.00000
H66 H 0.62069 0.60751 0.11140 1.00000
H67 H 0.62069 0.89249 0.61140 1.00000
H68 H 0.37931 0.39249 0.88860 1.00000
H69 H 0.22181 0.22778 0.38380 1.00000
H70 H 0.77819 0.72778 0.11620 1.00000
H71 H 0.77819 0.77222 0.61620 1.00000
H72 H 0.22181 0.27222 0.88380 1.00000
H73 H 0.18009 0.37779 0.43823 1.00000
H74 H 0.81991 0.87779 0.06177 1.00000
H75 H 0.81991 0.62221 0.56177 1.00000
H76 H 0.18009 0.12221 0.93823 1.00000
H77 H 0.20673 0.96022 0.51802 1.00000
H78 H 0.79327 0.46022 0.98198 1.00000
H79 H 0.79327 0.03978 0.48198 1.00000
H80 H 0.20673 0.53978 0.01802 1.00000
H81 H 0.12555 0.08375 0.42822 1.00000
H82 H 0.87445 0.58375 0.07178 1.00000
H83 H 0.87445 0.91625 0.57178 1.00000
H84 H 0.12555 0.41625 0.92822 1.00000
H85 H 0.16245 0.11159 0.67851 1.00000
H86 H 0.83755 0.61159 0.82149 1.00000
H87 H 0.83755 0.88841 0.32149 1.00000
H88 H 0.16245 0.38841 0.17851 1.00000
H89 H 0.08916 0.12167 0.54104 1.00000
H90 H 0.91084 0.62167 0.95896 1.00000
H91 H 0.91084 0.87833 0.45896 1.00000
H92 H 0.08916 0.37833 0.04104 1.00000
H93 H 0.03075 0.31243 0.51936 1.00000
H94 H 0.96925 0.81243 0.98064 1.00000
H95 H 0.96925 0.68757 0.48064 1.00000
H96 H 0.03075 0.18757 0.01936 1.00000
H97 H 0.27747 0.50155 0.52703 1.00000
H98 H 0.72253 0.00155 0.97297 1.00000
H99 H 0.72253 0.49845 0.47297 1.00000
H100 H 0.27747 0.99845 0.02703 1.00000
C1 C 0.76826 0.17356 0.67684 1.00000
C2 C 0.23174 0.67356 0.82316 1.00000
C3 C 0.23174 0.82644 0.32316 1.00000
C4 C 0.76826 0.32644 0.17684 1.00000
C5 C 0.68364 0.36566 0.73501 1.00000
C6 C 0.31636 0.86566 0.76499 1.00000
C7 C 0.31636 0.63434 0.26499 1.00000
C8 C 0.68364 0.13434 0.23501 1.00000
C9 C 0.84583 0.24095 0.83561 1.00000
C10 C 0.15417 0.74095 0.66439 1.00000
C11 C 0.15417 0.75905 0.16439 1.00000
C12 C 0.84583 0.25905 0.33561 1.00000
C13 C 0.61166 0.16971 0.79513 1.00000
C14 C 0.38834 0.66971 0.70487 1.00000
C15 C 0.38834 0.83029 0.20487 1.00000
C16 C 0.61166 0.33029 0.29513 1.00000
N1 N 0.72716 0.23754 0.76072 1.00000
N2 N 0.27284 0.73754 0.73928 1.00000
N3 N 0.27284 0.76246 0.23928 1.00000
N4 N 0.72716 0.26246 0.26072 1.00000
Cl1 Cl 0.05273 0.41329 0.67766 1.00000
Cl2 Cl 0.94727 0.91329 0.82234 1.00000
Cl3 Cl 0.94727 0.58671 0.32234 1.00000
Cl4 Cl 0.05273 0.08671 0.17766 1.00000
