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HEAS Data Platform · Materials Science Database

B9H11N4

Alexandria ALEX

Alex-ID: agm005248155 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
B9H11N4
Alex-ID
agm005248155
Elements
3
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,085.26
ų
Cell a
6.4088
Å
Cell b
8.4896
Å
Cell c
19.9991
Å
α angle
85.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B9H11N4
B
36.00 · 37.5%
H
44.00 · 45.8%
N
16.00 · 16.7%

Energy & Stability

Energy above hull
0.4301
eV/atom
Formation energy
-0.2106
eV/atom
Corrected total energy
-530.3963
eV
Raw total energy
-530.3963
eV

Electronic Structure

Indirect band gap
3.0572
eV
Direct band gap
3.0572
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_4_spg14

Decomposition

BH6N B6H10N BN

Computed at

2023-05-30 14:46:12.803915

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: agm005248155).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005248155
data_agm005248155
_cell_length_a     6.40878
_cell_length_b     8.48965
_cell_length_c     19.99911
_cell_angle_alpha  85.85019
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1085.26441
_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 0.73660 0.08880 0.69344 1.00000
  B2 B 0.23660 0.91120 0.80656 1.00000
  B3 B 0.26340 0.91120 0.30656 1.00000
  B4 B 0.76340 0.08880 0.19344 1.00000
  B5 B 0.81435 0.97071 0.62962 1.00000
  B6 B 0.31435 0.02929 0.87038 1.00000
  B7 B 0.18565 0.02929 0.37038 1.00000
  B8 B 0.68565 0.97071 0.12962 1.00000
  B9 B 0.76428 0.08346 0.55434 1.00000
  B10 B 0.26428 0.91654 0.94566 1.00000
  B11 B 0.23572 0.91654 0.44566 1.00000
  B12 B 0.73572 0.08346 0.05434 1.00000
  B13 B 0.87773 0.29116 0.55358 1.00000
  B14 B 0.37773 0.70884 0.94642 1.00000
  B15 B 0.12227 0.70884 0.44642 1.00000
  B16 B 0.62227 0.29116 0.05358 1.00000
  B17 B 0.85079 0.29866 0.68349 1.00000
  B18 B 0.35079 0.70134 0.81651 1.00000
  B19 B 0.14921 0.70134 0.31651 1.00000
  B20 B 0.64921 0.29866 0.18349 1.00000
  B21 B 0.58100 0.07073 0.62155 1.00000
  B22 B 0.08100 0.92927 0.87845 1.00000
  B23 B 0.41900 0.92927 0.37845 1.00000
  B24 B 0.91900 0.07073 0.12155 1.00000
  B25 B 0.61333 0.25139 0.56898 1.00000
  B26 B 0.11333 0.74861 0.93102 1.00000
  B27 B 0.38667 0.74861 0.43102 1.00000
  B28 B 0.88667 0.25139 0.06898 1.00000
  B29 B 0.72975 0.40318 0.60993 1.00000
  B30 B 0.22975 0.59682 0.89007 1.00000
  B31 B 0.27025 0.59682 0.39007 1.00000
  B32 B 0.77025 0.40318 0.10993 1.00000
  B33 B 0.59482 0.25542 0.65993 1.00000
  B34 B 0.09482 0.74458 0.84007 1.00000
  B35 B 0.40518 0.74458 0.34007 1.00000
  B36 B 0.90518 0.25542 0.15993 1.00000
  H1 H 0.70885 0.03480 0.74945 1.00000
  H2 H 0.20885 0.96520 0.75055 1.00000
  H3 H 0.29115 0.96520 0.25055 1.00000
  H4 H 0.79115 0.03480 0.24945 1.00000
  H5 H 0.86149 0.83491 0.63607 1.00000
  H6 H 0.36149 0.16509 0.86393 1.00000
  H7 H 0.13851 0.16509 0.36393 1.00000
  H8 H 0.63851 0.83491 0.13607 1.00000
  H9 H 0.75169 0.02144 0.50296 1.00000
  H10 H 0.25169 0.97856 0.99704 1.00000
  H11 H 0.24831 0.97856 0.49704 1.00000
  H12 H 0.74831 0.02144 0.00296 1.00000
  H13 H 0.95944 0.34290 0.50325 1.00000
  H14 H 0.45944 0.65710 0.99675 1.00000
  H15 H 0.04056 0.65710 0.49675 1.00000
  H16 H 0.54056 0.34290 0.00325 1.00000
  H17 H 0.09134 0.40823 0.61977 1.00000
  H18 H 0.59134 0.59177 0.88023 1.00000
  H19 H 0.90866 0.59177 0.38023 1.00000
  H20 H 0.40866 0.40823 0.11977 1.00000
  H21 H 0.42126 0.99850 0.62137 1.00000
  H22 H 0.92126 0.00150 0.87863 1.00000
  H23 H 0.57874 0.00150 0.37863 1.00000
  H24 H 0.07874 0.99850 0.12137 1.00000
  H25 H 0.48070 0.28238 0.52817 1.00000
  H26 H 0.98070 0.71762 0.97183 1.00000
  H27 H 0.51930 0.71762 0.47183 1.00000
  H28 H 0.01930 0.28238 0.02817 1.00000
  H29 H 0.69772 0.54130 0.60491 1.00000
  H30 H 0.19772 0.45870 0.89509 1.00000
  H31 H 0.30228 0.45870 0.39509 1.00000
  H32 H 0.80228 0.54130 0.10491 1.00000
  H33 H 0.45000 0.29061 0.69348 1.00000
  H34 H 0.95000 0.70939 0.80652 1.00000
  H35 H 0.55000 0.70939 0.30652 1.00000
  H36 H 0.05000 0.29061 0.19348 1.00000
  H37 H 0.94352 0.04415 0.58130 1.00000
  H38 H 0.44352 0.95585 0.91870 1.00000
  H39 H 0.05648 0.95585 0.41870 1.00000
  H40 H 0.55648 0.04415 0.08130 1.00000
  H41 H 0.92464 0.04689 0.67714 1.00000
  H42 H 0.42464 0.95311 0.82286 1.00000
  H43 H 0.07536 0.95311 0.32286 1.00000
  H44 H 0.57536 0.04689 0.17714 1.00000
  N1 N 0.76262 0.38057 0.84826 1.00000
  N2 N 0.26262 0.61943 0.65174 1.00000
  N3 N 0.23738 0.61943 0.15174 1.00000
  N4 N 0.73738 0.38057 0.34826 1.00000
  N5 N 0.83567 0.37062 0.79620 1.00000
  N6 N 0.33567 0.62938 0.70380 1.00000
  N7 N 0.16433 0.62938 0.20380 1.00000
  N8 N 0.66433 0.37062 0.29620 1.00000
  N9 N 0.93051 0.36775 0.74343 1.00000
  N10 N 0.43051 0.63225 0.75657 1.00000
  N11 N 0.06949 0.63225 0.25657 1.00000
  N12 N 0.56949 0.36775 0.24343 1.00000
  N13 N 0.96747 0.33151 0.61969 1.00000
  N14 N 0.46747 0.66849 0.88031 1.00000
  N15 N 0.03253 0.66849 0.38031 1.00000
  N16 N 0.53253 0.33151 0.11969 1.00000
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