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B10H13Cl

Alexandria ALEX

Alex-ID: agm006373370 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
B10H13Cl
Alex-ID
agm006373370
Elements
3
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,015.36
ų
Cell a
6.4882
Å
Cell b
12.3386
Å
Cell c
13.5977
Å
α angle
111.13
°
β angle
90.08
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B10H13Cl
B
40.00 · 41.7%
H
52.00 · 54.2%
Cl
4.00 · 4.2%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.2421
eV/atom
Corrected total energy
-463.8199
eV
Raw total energy
-463.8199
eV

Electronic Structure

Indirect band gap
3.3935
eV
Direct band gap
3.3950
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C13_2_spg14

Decomposition

B9H11 B5H7 BCl3

Computed at

2024-09-26 20:35:26.824159

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: agm006373370).

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 agm006373370
data_agm006373370
_cell_length_a     6.48817
_cell_length_b     12.33856
_cell_length_c     13.59768
_cell_angle_alpha  111.13092
_cell_angle_beta   90.07587
_cell_angle_gamma  90.07008
_cell_volume       1015.35992
_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 0.60665 0.34712 0.54862 1.00000
  B2 B 0.89364 0.84693 0.04795 1.00000
  B3 B 0.39335 0.65288 0.45138 1.00000
  B4 B 0.10636 0.15307 0.95205 1.00000
  B5 B 0.56853 0.21711 0.43786 1.00000
  B6 B 0.93015 0.71652 0.93755 1.00000
  B7 B 0.43147 0.78289 0.56214 1.00000
  B8 B 0.06985 0.28348 0.06245 1.00000
  B9 B 0.60777 0.21075 0.56500 1.00000
  B10 B 0.89195 0.71088 0.06498 1.00000
  B11 B 0.39223 0.78925 0.43500 1.00000
  B12 B 0.10805 0.28912 0.93502 1.00000
  B13 B 0.75273 0.32837 0.65165 1.00000
  B14 B 0.74834 0.82884 0.15137 1.00000
  B15 B 0.24727 0.67163 0.34835 1.00000
  B16 B 0.25166 0.17116 0.84863 1.00000
  B17 B 0.73592 0.32951 0.43062 1.00000
  B18 B 0.76324 0.82877 0.92994 1.00000
  B19 B 0.26408 0.67049 0.56938 1.00000
  B20 B 0.23676 0.17123 0.07006 1.00000
  B21 B 0.79068 0.17932 0.36355 1.00000
  B22 B 0.70716 0.67850 0.86346 1.00000
  B23 B 0.20932 0.82068 0.63645 1.00000
  B24 B 0.29284 0.32150 0.13654 1.00000
  B25 B 0.73822 0.11198 0.45682 1.00000
  B26 B 0.76009 0.61177 0.95716 1.00000
  B27 B 0.26178 0.88802 0.54318 1.00000
  B28 B 0.23991 0.38823 0.04284 1.00000
  B29 B 0.85936 0.18521 0.59729 1.00000
  B30 B 0.64051 0.68569 0.09765 1.00000
  B31 B 0.14064 0.81479 0.40271 1.00000
  B32 B 0.35949 0.31431 0.90235 1.00000
  B33 B 0.01045 0.31216 0.61904 1.00000
  B34 B 0.49025 0.81260 0.11900 1.00000
  B35 B 0.98955 0.68784 0.38096 1.00000
  B36 B 0.50975 0.18740 0.88100 1.00000
  B37 B 0.85764 0.40232 0.57146 1.00000
  B38 B 0.64313 0.90226 0.07080 1.00000
  B39 B 0.14236 0.59768 0.42854 1.00000
  B40 B 0.35687 0.09774 0.92920 1.00000
  H1 H 0.47307 0.41832 0.56965 1.00000
  H2 H 0.02776 0.91806 0.06859 1.00000
  H3 H 0.52693 0.58168 0.43035 1.00000
  H4 H 0.97224 0.08194 0.93141 1.00000
  H5 H 0.47518 0.16782 0.59979 1.00000
  H6 H 0.02460 0.66814 0.09991 1.00000
  H7 H 0.52482 0.83218 0.40021 1.00000
  H8 H 0.97540 0.33186 0.90009 1.00000
  H9 H 0.70171 0.37462 0.74115 1.00000
  H10 H 0.80039 0.87547 0.24077 1.00000
  H11 H 0.29829 0.62538 0.25885 1.00000
  H12 H 0.19961 0.12453 0.75923 1.00000
  H13 H 0.70610 0.38973 0.38059 1.00000
  H14 H 0.79290 0.88859 0.87952 1.00000
  H15 H 0.29390 0.61027 0.61941 1.00000
  H16 H 0.20710 0.11141 0.12048 1.00000
  H17 H 0.81200 0.13153 0.27106 1.00000
  H18 H 0.68476 0.63031 0.77104 1.00000
  H19 H 0.18800 0.86847 0.72894 1.00000
  H20 H 0.31524 0.36969 0.22896 1.00000
  H21 H 0.70951 0.00990 0.42625 1.00000
  H22 H 0.78803 0.50969 0.92698 1.00000
  H23 H 0.29049 0.99010 0.57375 1.00000
  H24 H 0.21197 0.49031 0.07302 1.00000
  H25 H 0.89789 0.12210 0.64358 1.00000
  H26 H 0.60202 0.62298 0.14434 1.00000
  H27 H 0.10211 0.87790 0.35642 1.00000
  H28 H 0.39798 0.37702 0.85566 1.00000
  H29 H 0.16064 0.34038 0.67250 1.00000
  H30 H 0.34067 0.84116 0.17257 1.00000
  H31 H 0.83936 0.65962 0.32750 1.00000
  H32 H 0.65933 0.15884 0.82743 1.00000
  H33 H 0.89503 0.50345 0.59868 1.00000
  H34 H 0.60649 0.00338 0.09764 1.00000
  H35 H 0.10497 0.49655 0.40132 1.00000
  H36 H 0.39351 0.99662 0.90236 1.00000
  H37 H 0.03621 0.34997 0.53845 1.00000
  H38 H 0.46400 0.84992 0.03812 1.00000
  H39 H 0.96379 0.65003 0.46155 1.00000
  H40 H 0.53600 0.15008 0.96188 1.00000
  H41 H 0.03761 0.20039 0.55643 1.00000
  H42 H 0.46196 0.70072 0.05680 1.00000
  H43 H 0.96239 0.79961 0.44357 1.00000
  H44 H 0.53804 0.29928 0.94320 1.00000
  H45 H 0.91007 0.27444 0.39239 1.00000
  H46 H 0.58850 0.77365 0.89203 1.00000
  H47 H 0.08993 0.72556 0.60761 1.00000
  H48 H 0.41150 0.22635 0.10797 1.00000
  H49 H 0.91177 0.12445 0.41063 1.00000
  H50 H 0.58621 0.62403 0.91097 1.00000
  H51 H 0.08823 0.87555 0.58937 1.00000
  H52 H 0.41379 0.37597 0.08903 1.00000
  Cl1 Cl 0.32004 0.18169 0.37186 1.00000
  Cl2 Cl 0.17794 0.68074 0.87143 1.00000
  Cl3 Cl 0.67996 0.81831 0.62814 1.00000
  Cl4 Cl 0.82206 0.31926 0.12857 1.00000
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