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B5H12C2NO10

Alexandria ALEX

Alex-ID: agm005286574 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
B5H12C2NO10
Alex-ID
agm005286574
Elements
5
Sites
120
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,281.74
ų
Cell a
9.0494
Å
Cell b
9.0494
Å
Cell c
17.3065
Å
α angle
72.35
°
β angle
72.35
°
γ angle
80.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B5H12C2NO10
B
20.00 · 16.7%
H
48.00 · 40.0%
C
8.00 · 6.7%
N
4.00 · 3.3%
O
40.00 · 33.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.6693
eV/atom
Corrected total energy
-793.3035
eV
Raw total energy
-765.2119
eV

Electronic Structure

Indirect band gap
5.6817
eV
Direct band gap
5.6817
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D10E12_0_spg15

Decomposition

B5H12NO12 B5H4NO8 H4C C

Computed at

2023-05-30 10:21:19.598879

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: agm005286574).

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 agm005286574
data_agm005286574
_cell_length_a     9.04939
_cell_length_b     9.04939
_cell_length_c     17.30647
_cell_angle_alpha  72.34776
_cell_angle_beta   72.34776
_cell_angle_gamma  80.01096
_cell_volume       1281.73635
_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 0.91956 0.72555 0.18403 1.00000
  B2 B 0.27445 0.08044 0.31597 1.00000
  B3 B 0.08044 0.27445 0.81597 1.00000
  B4 B 0.72555 0.91956 0.68403 1.00000
  B5 B 0.06608 0.80468 0.03172 1.00000
  B6 B 0.19532 0.93392 0.46828 1.00000
  B7 B 0.93392 0.19532 0.96828 1.00000
  B8 B 0.80468 0.06608 0.53172 1.00000
  B9 B 0.12434 0.91312 0.12890 1.00000
  B10 B 0.08688 0.87566 0.37110 1.00000
  B11 B 0.87566 0.08688 0.87110 1.00000
  B12 B 0.91312 0.12434 0.62890 1.00000
  B13 B 0.87272 0.46947 0.29228 1.00000
  B14 B 0.53053 0.12728 0.20772 1.00000
  B15 B 0.12728 0.53053 0.70772 1.00000
  B16 B 0.46947 0.87272 0.79228 1.00000
  B17 B 0.65748 0.66603 0.28625 1.00000
  B18 B 0.33397 0.34252 0.21375 1.00000
  B19 B 0.34252 0.33397 0.71375 1.00000
  B20 B 0.66603 0.65748 0.78625 1.00000
  H1 H 0.17994 0.83703 0.90971 1.00000
  H2 H 0.16297 0.82006 0.59029 1.00000
  H3 H 0.82006 0.16297 0.09029 1.00000
  H4 H 0.83703 0.17994 0.40971 1.00000
  H5 H 0.18759 0.01221 0.20013 1.00000
  H6 H 0.98779 0.81241 0.29987 1.00000
  H7 H 0.81241 0.98779 0.79987 1.00000
  H8 H 0.01221 0.18759 0.70013 1.00000
  H9 H 0.04163 0.29742 0.30981 1.00000
  H10 H 0.70258 0.95837 0.19019 1.00000
  H11 H 0.95837 0.70258 0.69019 1.00000
  H12 H 0.29742 0.04163 0.80981 1.00000
  H13 H 0.47696 0.82347 0.29881 1.00000
  H14 H 0.17653 0.52304 0.20119 1.00000
  H15 H 0.52304 0.17653 0.70119 1.00000
  H16 H 0.82347 0.47696 0.79881 1.00000
  H17 H 0.25994 0.20292 0.45238 1.00000
  H18 H 0.79708 0.74006 0.04762 1.00000
  H19 H 0.74006 0.79708 0.54762 1.00000
  H20 H 0.20292 0.25994 0.95238 1.00000
  H21 H 0.17628 0.24977 0.54383 1.00000
  H22 H 0.75023 0.82372 0.95617 1.00000
  H23 H 0.82372 0.75023 0.45617 1.00000
  H24 H 0.24977 0.17628 0.04383 1.00000
  H25 H 0.10458 0.44442 0.42677 1.00000
  H26 H 0.55558 0.89542 0.07323 1.00000
  H27 H 0.89542 0.55558 0.57323 1.00000
  H28 H 0.44442 0.10458 0.92677 1.00000
  H29 H 0.20336 0.52188 0.47941 1.00000
  H30 H 0.47812 0.79664 0.02059 1.00000
  H31 H 0.79664 0.47812 0.52059 1.00000
  H32 H 0.52188 0.20336 0.97941 1.00000
  H33 H 0.30610 0.48006 0.38180 1.00000
  H34 H 0.51994 0.69390 0.11820 1.00000
  H35 H 0.69390 0.51994 0.61820 1.00000
  H36 H 0.48006 0.30610 0.88180 1.00000
  H37 H 0.44029 0.14032 0.53495 1.00000
  H38 H 0.85968 0.55971 0.96505 1.00000
  H39 H 0.55971 0.85968 0.46505 1.00000
  H40 H 0.14032 0.44029 0.03495 1.00000
  H41 H 0.50458 0.29200 0.44113 1.00000
  H42 H 0.70800 0.49542 0.05887 1.00000
  H43 H 0.49542 0.70800 0.55887 1.00000
  H44 H 0.29200 0.50458 0.94113 1.00000
  H45 H 0.41854 0.33830 0.53973 1.00000
  H46 H 0.66170 0.58146 0.96027 1.00000
  H47 H 0.58146 0.66170 0.46027 1.00000
  H48 H 0.33830 0.41854 0.03973 1.00000
  C1 C 0.21539 0.44286 0.44040 1.00000
  C2 C 0.55714 0.78461 0.05960 1.00000
  C3 C 0.78461 0.55714 0.55960 1.00000
  C4 C 0.44286 0.21539 0.94040 1.00000
  C5 C 0.41672 0.26197 0.50162 1.00000
  C6 C 0.73803 0.58328 0.99838 1.00000
  C7 C 0.58328 0.73803 0.49838 1.00000
  C8 C 0.26197 0.41672 0.00162 1.00000
  N1 N 0.26029 0.28160 0.48640 1.00000
  N2 N 0.71840 0.73971 0.01360 1.00000
  N3 N 0.73971 0.71840 0.51360 1.00000
  N4 N 0.28160 0.26029 0.98640 1.00000
  O1 O 0.94365 0.73576 0.09459 1.00000
  O2 O 0.26424 0.05635 0.40541 1.00000
  O3 O 0.05635 0.26424 0.90541 1.00000
  O4 O 0.73576 0.94365 0.59459 1.00000
  O5 O 0.09056 0.78532 0.95376 1.00000
  O6 O 0.21468 0.90944 0.54624 1.00000
  O7 O 0.90944 0.21468 0.04624 1.00000
  O8 O 0.78532 0.09056 0.45376 1.00000
  O9 O 0.15853 0.89382 0.04839 1.00000
  O10 O 0.10618 0.84147 0.45161 1.00000
  O11 O 0.84147 0.10618 0.95161 1.00000
  O12 O 0.89382 0.15853 0.54839 1.00000
  O13 O 0.21055 0.01283 0.13977 1.00000
  O14 O 0.98717 0.78945 0.36023 1.00000
  O15 O 0.78945 0.98717 0.86023 1.00000
  O16 O 0.01283 0.21055 0.63977 1.00000
  O17 O 0.01135 0.83605 0.19411 1.00000
  O18 O 0.16395 0.98865 0.30589 1.00000
  O19 O 0.98865 0.16395 0.80589 1.00000
  O20 O 0.83605 0.01135 0.69411 1.00000
  O21 O 0.97108 0.56647 0.22822 1.00000
  O22 O 0.43353 0.02892 0.27178 1.00000
  O23 O 0.02892 0.43353 0.77178 1.00000
  O24 O 0.56647 0.97108 0.72822 1.00000
  O25 O 0.92735 0.32403 0.33214 1.00000
  O26 O 0.67597 0.07265 0.16786 1.00000
  O27 O 0.07265 0.67597 0.66786 1.00000
  O28 O 0.32403 0.92735 0.83214 1.00000
  O29 O 0.71540 0.51510 0.32070 1.00000
  O30 O 0.48490 0.28460 0.17930 1.00000
  O31 O 0.28460 0.48490 0.67930 1.00000
  O32 O 0.51510 0.71540 0.82070 1.00000
  O33 O 0.50533 0.71032 0.32019 1.00000
  O34 O 0.28968 0.49467 0.17981 1.00000
  O35 O 0.49467 0.28968 0.67981 1.00000
  O36 O 0.71032 0.50533 0.82019 1.00000
  O37 O 0.75277 0.76638 0.22112 1.00000
  O38 O 0.23362 0.24723 0.27888 1.00000
  O39 O 0.24723 0.23362 0.77888 1.00000
  O40 O 0.76638 0.75277 0.72112 1.00000
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