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B10H13Br

Alexandria ALEX

Alex-ID: agm006373389 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
B10H13Br
Alex-ID
agm006373389
Elements
3
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,041.73
ų
Cell a
6.6675
Å
Cell b
12.1576
Å
Cell c
14.7366
Å
α angle
60.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B10H13Br
B
40.00 · 41.7%
H
52.00 · 54.2%
Br
4.00 · 4.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1943
eV/atom
Corrected total energy
-460.9078
eV
Raw total energy
-460.9078
eV

Electronic Structure

Indirect band gap
3.0751
eV
Direct band gap
3.0763
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C13_2_spg14

Decomposition

B10H13Br

Computed at

2024-08-26 06:20:57.628018

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: agm006373389).

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 agm006373389
data_agm006373389
_cell_length_a     6.66755
_cell_length_b     12.15762
_cell_length_c     14.73664
_cell_angle_alpha  60.69839
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1041.73470
_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 0.61565 0.79680 0.55492 1.00000
  B2 B 0.88435 0.79680 0.05492 1.00000
  B3 B 0.38435 0.20320 0.44508 1.00000
  B4 B 0.11565 0.20320 0.94508 1.00000
  B5 B 0.58321 0.77211 0.44674 1.00000
  B6 B 0.91679 0.77211 0.94674 1.00000
  B7 B 0.41679 0.22789 0.55326 1.00000
  B8 B 0.08321 0.22789 0.05326 1.00000
  B9 B 0.61888 0.64115 0.57277 1.00000
  B10 B 0.88112 0.64115 0.07277 1.00000
  B11 B 0.38112 0.35885 0.42723 1.00000
  B12 B 0.11888 0.35885 0.92723 1.00000
  B13 B 0.75806 0.67716 0.65747 1.00000
  B14 B 0.74194 0.67716 0.15747 1.00000
  B15 B 0.24194 0.32284 0.34253 1.00000
  B16 B 0.25806 0.32284 0.84253 1.00000
  B17 B 0.74323 0.89444 0.43866 1.00000
  B18 B 0.75677 0.89444 0.93866 1.00000
  B19 B 0.25677 0.10556 0.56134 1.00000
  B20 B 0.24323 0.10556 0.06134 1.00000
  B21 B 0.79974 0.80674 0.37404 1.00000
  B22 B 0.70026 0.80674 0.87404 1.00000
  B23 B 0.20026 0.19326 0.62596 1.00000
  B24 B 0.29974 0.19326 0.12596 1.00000
  B25 B 0.74844 0.64637 0.46716 1.00000
  B26 B 0.75156 0.64637 0.96716 1.00000
  B27 B 0.25156 0.35363 0.53284 1.00000
  B28 B 0.24844 0.35363 0.03284 1.00000
  B29 B 0.86453 0.58451 0.60541 1.00000
  B30 B 0.63547 0.58451 0.10541 1.00000
  B31 B 0.13547 0.41549 0.39459 1.00000
  B32 B 0.36453 0.41549 0.89459 1.00000
  B33 B 0.00935 0.69346 0.62564 1.00000
  B34 B 0.49065 0.69346 0.12564 1.00000
  B35 B 0.99065 0.30654 0.37436 1.00000
  B36 B 0.50935 0.30654 0.87436 1.00000
  B37 B 0.85912 0.83162 0.57745 1.00000
  B38 B 0.64088 0.83162 0.07745 1.00000
  B39 B 0.14088 0.16838 0.42255 1.00000
  B40 B 0.35912 0.16838 0.92255 1.00000
  H1 H 0.48449 0.84840 0.57487 1.00000
  H2 H 0.01551 0.84840 0.07487 1.00000
  H3 H 0.51551 0.15160 0.42513 1.00000
  H4 H 0.98449 0.15160 0.92513 1.00000
  H5 H 0.49060 0.56275 0.60774 1.00000
  H6 H 0.00941 0.56275 0.10774 1.00000
  H7 H 0.50940 0.43725 0.39226 1.00000
  H8 H 0.99060 0.43725 0.89226 1.00000
  H9 H 0.70749 0.63657 0.74562 1.00000
  H10 H 0.79251 0.63657 0.24562 1.00000
  H11 H 0.29251 0.36343 0.25438 1.00000
  H12 H 0.20749 0.36343 0.75438 1.00000
  H13 H 0.71365 0.00484 0.38802 1.00000
  H14 H 0.78635 0.00484 0.88802 1.00000
  H15 H 0.28635 0.99516 0.61198 1.00000
  H16 H 0.21365 0.99516 0.11198 1.00000
  H17 H 0.82241 0.84867 0.28296 1.00000
  H18 H 0.67759 0.84867 0.78296 1.00000
  H19 H 0.17759 0.15133 0.71704 1.00000
  H20 H 0.32241 0.15133 0.21704 1.00000
  H21 H 0.72225 0.57192 0.43794 1.00000
  H22 H 0.77775 0.57192 0.93794 1.00000
  H23 H 0.27775 0.42808 0.56206 1.00000
  H24 H 0.22225 0.42808 0.06206 1.00000
  H25 H 0.90328 0.47494 0.65234 1.00000
  H26 H 0.59672 0.47494 0.15234 1.00000
  H27 H 0.09672 0.52506 0.34766 1.00000
  H28 H 0.40328 0.52506 0.84766 1.00000
  H29 H 0.15474 0.67032 0.67868 1.00000
  H30 H 0.34526 0.67032 0.17868 1.00000
  H31 H 0.84526 0.32968 0.32132 1.00000
  H32 H 0.65474 0.32968 0.82132 1.00000
  H33 H 0.89318 0.90809 0.60376 1.00000
  H34 H 0.60682 0.90809 0.10376 1.00000
  H35 H 0.10682 0.09191 0.39624 1.00000
  H36 H 0.39318 0.09191 0.89624 1.00000
  H37 H 0.03403 0.81128 0.54558 1.00000
  H38 H 0.46597 0.81128 0.04558 1.00000
  H39 H 0.96597 0.18872 0.45442 1.00000
  H40 H 0.53403 0.18872 0.95442 1.00000
  H41 H 0.03774 0.64078 0.56477 1.00000
  H42 H 0.46226 0.64078 0.06477 1.00000
  H43 H 0.96226 0.35922 0.43523 1.00000
  H44 H 0.53774 0.35922 0.93523 1.00000
  H45 H 0.91425 0.87574 0.40232 1.00000
  H46 H 0.58575 0.87574 0.90232 1.00000
  H47 H 0.08575 0.12426 0.59768 1.00000
  H48 H 0.41425 0.12426 0.09768 1.00000
  H49 H 0.91781 0.70452 0.42190 1.00000
  H50 H 0.58219 0.70452 0.92190 1.00000
  H51 H 0.08219 0.29548 0.57810 1.00000
  H52 H 0.41781 0.29548 0.07810 1.00000
  Br1 Br 0.32230 0.80413 0.37249 1.00000
  Br2 Br 0.17770 0.80413 0.87249 1.00000
  Br3 Br 0.67770 0.19587 0.62751 1.00000
  Br4 Br 0.82230 0.19587 0.12751 1.00000
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