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B10H13CSN

Alexandria ALEX

Alex-ID: agm005227336 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
B10H13CSN
Alex-ID
agm005227336
Elements
5
Sites
104
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,225.36
ų
Cell a
15.5690
Å
Cell b
8.1637
Å
Cell c
11.3172
Å
α angle
58.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B10H13CSN
B
40.00 · 38.5%
H
52.00 · 50.0%
C
4.00 · 3.8%
S
4.00 · 3.8%
N
4.00 · 3.8%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
-0.1900
eV/atom
Corrected total energy
-540.5374
eV
Raw total energy
-537.8835
eV

Electronic Structure

Indirect band gap
2.6425
eV
Direct band gap
2.6681
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD10E13_0_spg14

Decomposition

BS B10H11C2 B6H10N H4C BN

Computed at

2023-06-10 09:49:32.799681

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: agm005227336).

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 agm005227336
data_agm005227336
_cell_length_a     15.56898
_cell_length_b     8.16369
_cell_length_c     11.31722
_cell_angle_alpha  58.41643
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1225.35883
_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 0.29345 0.28338 0.99903 1.00000
  B2 B 0.20655 0.28338 0.49903 1.00000
  B3 B 0.70655 0.71662 0.00097 1.00000
  B4 B 0.79345 0.71662 0.50097 1.00000
  B5 B 0.39894 0.27654 0.94350 1.00000
  B6 B 0.10106 0.27654 0.44350 1.00000
  B7 B 0.60106 0.72346 0.05650 1.00000
  B8 B 0.89894 0.72346 0.55650 1.00000
  B9 B 0.36358 0.48237 0.94398 1.00000
  B10 B 0.13642 0.48237 0.44398 1.00000
  B11 B 0.63642 0.51763 0.05602 1.00000
  B12 B 0.86358 0.51763 0.55602 1.00000
  B13 B 0.25069 0.51869 0.92581 1.00000
  B14 B 0.24931 0.51869 0.42581 1.00000
  B15 B 0.74931 0.48131 0.07419 1.00000
  B16 B 0.75069 0.48131 0.57419 1.00000
  B17 B 0.30814 0.19719 0.88771 1.00000
  B18 B 0.19186 0.19719 0.38771 1.00000
  B19 B 0.69186 0.80281 0.11229 1.00000
  B20 B 0.80814 0.80281 0.61229 1.00000
  B21 B 0.39836 0.31861 0.77688 1.00000
  B22 B 0.10164 0.31861 0.27688 1.00000
  B23 B 0.60164 0.68139 0.22312 1.00000
  B24 B 0.89836 0.68139 0.72312 1.00000
  B25 B 0.42066 0.51595 0.79977 1.00000
  B26 B 0.07934 0.51595 0.29977 1.00000
  B27 B 0.57934 0.48405 0.20023 1.00000
  B28 B 0.92066 0.48405 0.70023 1.00000
  B29 B 0.32245 0.67453 0.78874 1.00000
  B30 B 0.17755 0.67453 0.28874 1.00000
  B31 B 0.67755 0.32547 0.21126 1.00000
  B32 B 0.82245 0.32547 0.71126 1.00000
  B33 B 0.21893 0.61074 0.75689 1.00000
  B34 B 0.28107 0.61074 0.25689 1.00000
  B35 B 0.78107 0.38926 0.24311 1.00000
  B36 B 0.71893 0.38926 0.74311 1.00000
  B37 B 0.21071 0.35728 0.87637 1.00000
  B38 B 0.28929 0.35728 0.37637 1.00000
  B39 B 0.78929 0.64272 0.12363 1.00000
  B40 B 0.71071 0.64272 0.62363 1.00000
  H1 H 0.27357 0.16247 0.11464 1.00000
  H2 H 0.22643 0.16247 0.61464 1.00000
  H3 H 0.72643 0.83753 0.88536 1.00000
  H4 H 0.77357 0.83753 0.38536 1.00000
  H5 H 0.45224 0.17195 0.02268 1.00000
  H6 H 0.04776 0.17195 0.52268 1.00000
  H7 H 0.54776 0.82805 0.97732 1.00000
  H8 H 0.95224 0.82805 0.47732 1.00000
  H9 H 0.40217 0.52838 0.01330 1.00000
  H10 H 0.09783 0.52838 0.51330 1.00000
  H11 H 0.59783 0.47162 0.98670 1.00000
  H12 H 0.90217 0.47162 0.48670 1.00000
  H13 H 0.21245 0.56344 0.99637 1.00000
  H14 H 0.28755 0.56344 0.49637 1.00000
  H15 H 0.78755 0.43656 0.00363 1.00000
  H16 H 0.71245 0.43656 0.50363 1.00000
  H17 H 0.29401 0.03555 0.91970 1.00000
  H18 H 0.20599 0.03555 0.41970 1.00000
  H19 H 0.70599 0.96445 0.08030 1.00000
  H20 H 0.79401 0.96445 0.58030 1.00000
  H21 H 0.48940 0.59055 0.76689 1.00000
  H22 H 0.01060 0.59055 0.26689 1.00000
  H23 H 0.51060 0.40945 0.23311 1.00000
  H24 H 0.98940 0.40945 0.73311 1.00000
  H25 H 0.33735 0.83872 0.74878 1.00000
  H26 H 0.16265 0.83872 0.24878 1.00000
  H27 H 0.66265 0.16128 0.25122 1.00000
  H28 H 0.83735 0.16128 0.75122 1.00000
  H29 H 0.16188 0.71796 0.69279 1.00000
  H30 H 0.33812 0.71796 0.19279 1.00000
  H31 H 0.83812 0.28204 0.30721 1.00000
  H32 H 0.66188 0.28204 0.80721 1.00000
  H33 H 0.14164 0.28336 0.90278 1.00000
  H34 H 0.35836 0.28336 0.40278 1.00000
  H35 H 0.85836 0.71664 0.09722 1.00000
  H36 H 0.64164 0.71664 0.59722 1.00000
  H37 H 0.31268 0.29706 0.75246 1.00000
  H38 H 0.18732 0.29706 0.25246 1.00000
  H39 H 0.68732 0.70294 0.24754 1.00000
  H40 H 0.81268 0.70294 0.74754 1.00000
  H41 H 0.39050 0.51684 0.69167 1.00000
  H42 H 0.10950 0.51684 0.19167 1.00000
  H43 H 0.60950 0.48316 0.30833 1.00000
  H44 H 0.89050 0.48316 0.80833 1.00000
  H45 H 0.28946 0.67936 0.67829 1.00000
  H46 H 0.21054 0.67936 0.17829 1.00000
  H47 H 0.71054 0.32064 0.32171 1.00000
  H48 H 0.78946 0.32064 0.82171 1.00000
  H49 H 0.21253 0.46207 0.73842 1.00000
  H50 H 0.28747 0.46207 0.23842 1.00000
  H51 H 0.78747 0.53793 0.26158 1.00000
  H52 H 0.71253 0.53793 0.76158 1.00000
  C1 C 0.49769 0.17828 0.66469 1.00000
  C2 C 0.00231 0.17828 0.16469 1.00000
  C3 C 0.50231 0.82172 0.33531 1.00000
  C4 C 0.99769 0.82172 0.83531 1.00000
  S1 S 0.55701 0.08672 0.60223 1.00000
  S2 S 0.94299 0.08672 0.10223 1.00000
  S3 S 0.44299 0.91328 0.39777 1.00000
  S4 S 0.05701 0.91328 0.89777 1.00000
  N1 N 0.45238 0.24747 0.71290 1.00000
  N2 N 0.04762 0.24747 0.21290 1.00000
  N3 N 0.54762 0.75253 0.28710 1.00000
  N4 N 0.95238 0.75253 0.78710 1.00000
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