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B6H10C2SBr

Alexandria ALEX

Alex-ID: agm005249955 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
B6H10C2SBr
Alex-ID
agm005249955
Elements
5
Sites
160
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,980.47
ų
Cell a
9.9192
Å
Cell b
10.2288
Å
Cell c
19.5194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B6H10C2SBr
B
48.00 · 30.0%
H
80.00 · 50.0%
C
16.00 · 10.0%
S
8.00 · 5.0%
Br
8.00 · 5.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3500
eV/atom
Corrected total energy
-829.6788
eV
Raw total energy
-824.3711
eV

Electronic Structure

Indirect band gap
4.5445
eV
Direct band gap
4.5445
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6E10_5_spg19

Decomposition

B6H10C2SBr

Computed at

2023-04-29 12:23:48.510241

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: agm005249955).

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 agm005249955
data_agm005249955
_cell_length_a     9.91922
_cell_length_b     10.22878
_cell_length_c     19.51944
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1980.47326
_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 0.01979 0.38632 0.36525 1.00000
  B2 B 0.02284 0.57148 0.47831 1.00000
  B3 B 0.01312 0.90348 0.04517 1.00000
  B4 B 0.04817 0.03345 0.10196 1.00000
  B5 B 0.07595 0.54191 0.33348 1.00000
  B6 B 0.07862 0.65537 0.40334 1.00000
  B7 B 0.14005 0.33035 0.42631 1.00000
  B8 B 0.14073 0.44568 0.49409 1.00000
  B9 B 0.19428 0.41554 0.35209 1.00000
  B10 B 0.19851 0.59912 0.46456 1.00000
  B11 B 0.23041 0.58091 0.37563 1.00000
  B12 B 0.22910 0.54961 0.93266 1.00000
  B13 B 0.27090 0.45039 0.43266 1.00000
  B14 B 0.26959 0.41909 0.87563 1.00000
  B15 B 0.30149 0.40088 0.96456 1.00000
  B16 B 0.30572 0.58446 0.85209 1.00000
  B17 B 0.35927 0.55432 0.99409 1.00000
  B18 B 0.35994 0.66965 0.92631 1.00000
  B19 B 0.42138 0.34463 0.90334 1.00000
  B20 B 0.42405 0.45809 0.83348 1.00000
  B21 B 0.45183 0.96655 0.60197 1.00000
  B22 B 0.48688 0.09652 0.54517 1.00000
  B23 B 0.47716 0.42852 0.97831 1.00000
  B24 B 0.48021 0.61368 0.86525 1.00000
  B25 B 0.51979 0.11368 0.63475 1.00000
  B26 B 0.52284 0.92852 0.52169 1.00000
  B27 B 0.51312 0.59652 0.95483 1.00000
  B28 B 0.54817 0.46655 0.89804 1.00000
  B29 B 0.57595 0.95809 0.66652 1.00000
  B30 B 0.57862 0.84463 0.59666 1.00000
  B31 B 0.64005 0.16965 0.57369 1.00000
  B32 B 0.64073 0.05432 0.50591 1.00000
  B33 B 0.69428 0.08446 0.64791 1.00000
  B34 B 0.69851 0.90088 0.53544 1.00000
  B35 B 0.73041 0.91909 0.62437 1.00000
  B36 B 0.72910 0.95039 0.06734 1.00000
  B37 B 0.77090 0.04961 0.56734 1.00000
  B38 B 0.76959 0.08091 0.12437 1.00000
  B39 B 0.80149 0.09912 0.03544 1.00000
  B40 B 0.80572 0.91554 0.14791 1.00000
  B41 B 0.85927 0.94568 0.00591 1.00000
  B42 B 0.85994 0.83035 0.07369 1.00000
  B43 B 0.92138 0.15537 0.09666 1.00000
  B44 B 0.92405 0.04191 0.16652 1.00000
  B45 B 0.95183 0.53345 0.39803 1.00000
  B46 B 0.98688 0.40348 0.45483 1.00000
  B47 B 0.97716 0.07148 0.02169 1.00000
  B48 B 0.98021 0.88632 0.13475 1.00000
  H1 H 0.03668 0.55114 0.62995 1.00000
  H2 H 0.03875 0.12584 0.97742 1.00000
  H3 H 0.04238 0.81262 0.17027 1.00000
  H4 H 0.04804 0.89560 0.87703 1.00000
  H5 H 0.05206 0.57696 0.27629 1.00000
  H6 H 0.05509 0.76884 0.39450 1.00000
  H7 H 0.07221 0.42125 0.69042 1.00000
  H8 H 0.06854 0.93203 0.56216 1.00000
  H9 H 0.10589 0.99101 0.69572 1.00000
  H10 H 0.09180 0.56670 0.08225 1.00000
  H11 H 0.09853 0.84183 0.01629 1.00000
  H12 H 0.11551 0.58069 0.94514 1.00000
  H13 H 0.16334 0.21679 0.43522 1.00000
  H14 H 0.16127 0.55985 0.16711 1.00000
  H15 H 0.18551 0.06168 0.54019 1.00000
  H16 H 0.20748 0.89954 0.50568 1.00000
  H17 H 0.19174 0.42757 0.10782 1.00000
  H18 H 0.22636 0.11671 0.67268 1.00000
  H19 H 0.27066 0.99320 0.73435 1.00000
  H20 H 0.23698 0.32793 0.99947 1.00000
  H21 H 0.26303 0.67207 0.49947 1.00000
  H22 H 0.22934 0.00680 0.23435 1.00000
  H23 H 0.27364 0.88329 0.17268 1.00000
  H24 H 0.30826 0.57243 0.60782 1.00000
  H25 H 0.29252 0.10046 0.00568 1.00000
  H26 H 0.31449 0.93832 0.04019 1.00000
  H27 H 0.33873 0.44015 0.66712 1.00000
  H28 H 0.33666 0.78321 0.93522 1.00000
  H29 H 0.38449 0.41931 0.44514 1.00000
  H30 H 0.40147 0.15817 0.51629 1.00000
  H31 H 0.40820 0.43330 0.58225 1.00000
  H32 H 0.39411 0.00899 0.19572 1.00000
  H33 H 0.43146 0.06797 0.06216 1.00000
  H34 H 0.42779 0.57875 0.19042 1.00000
  H35 H 0.44491 0.23116 0.89450 1.00000
  H36 H 0.44794 0.42304 0.77629 1.00000
  H37 H 0.45196 0.10440 0.37703 1.00000
  H38 H 0.45762 0.18738 0.67027 1.00000
  H39 H 0.46125 0.87416 0.47742 1.00000
  H40 H 0.46332 0.44886 0.12995 1.00000
  H41 H 0.53668 0.94886 0.37005 1.00000
  H42 H 0.53875 0.37416 0.02258 1.00000
  H43 H 0.54238 0.68738 0.82973 1.00000
  H44 H 0.54804 0.60440 0.12297 1.00000
  H45 H 0.55206 0.92304 0.72371 1.00000
  H46 H 0.55509 0.73116 0.60550 1.00000
  H47 H 0.57221 0.07875 0.30958 1.00000
  H48 H 0.56854 0.56797 0.43784 1.00000
  H49 H 0.60589 0.50899 0.30428 1.00000
  H50 H 0.59180 0.93330 0.91775 1.00000
  H51 H 0.59853 0.65817 0.98371 1.00000
  H52 H 0.61551 0.91931 0.05486 1.00000
  H53 H 0.66334 0.28321 0.56478 1.00000
  H54 H 0.66127 0.94015 0.83289 1.00000
  H55 H 0.68551 0.43832 0.45981 1.00000
  H56 H 0.70748 0.60046 0.49432 1.00000
  H57 H 0.69174 0.07243 0.89218 1.00000
  H58 H 0.72636 0.38329 0.32732 1.00000
  H59 H 0.77066 0.50680 0.26565 1.00000
  H60 H 0.73698 0.17207 0.00053 1.00000
  H61 H 0.76303 0.82793 0.50053 1.00000
  H62 H 0.72934 0.49320 0.76565 1.00000
  H63 H 0.77364 0.61671 0.82732 1.00000
  H64 H 0.80826 0.92757 0.39218 1.00000
  H65 H 0.79252 0.39954 0.99432 1.00000
  H66 H 0.81449 0.56168 0.95981 1.00000
  H67 H 0.83873 0.05985 0.33288 1.00000
  H68 H 0.83666 0.71679 0.06478 1.00000
  H69 H 0.88449 0.08069 0.55486 1.00000
  H70 H 0.90147 0.34183 0.48371 1.00000
  H71 H 0.90820 0.06670 0.41775 1.00000
  H72 H 0.89411 0.49101 0.80428 1.00000
  H73 H 0.93146 0.43203 0.93784 1.00000
  H74 H 0.92779 0.92125 0.80958 1.00000
  H75 H 0.94491 0.26884 0.10550 1.00000
  H76 H 0.94794 0.07696 0.22371 1.00000
  H77 H 0.95196 0.39560 0.62297 1.00000
  H78 H 0.95762 0.31262 0.32973 1.00000
  H79 H 0.96125 0.62584 0.52258 1.00000
  H80 H 0.96332 0.05114 0.87005 1.00000
  C1 C 0.04572 0.44536 0.63729 1.00000
  C2 C 0.17332 0.95686 0.54981 1.00000
  C3 C 0.17707 0.53314 0.11331 1.00000
  C4 C 0.21270 0.01458 0.68790 1.00000
  C5 C 0.28730 0.98542 0.18790 1.00000
  C6 C 0.32294 0.46686 0.61331 1.00000
  C7 C 0.32668 0.04314 0.04981 1.00000
  C8 C 0.45428 0.55464 0.13729 1.00000
  C9 C 0.54572 0.05464 0.36271 1.00000
  C10 C 0.67332 0.54314 0.45019 1.00000
  C11 C 0.67707 0.96686 0.88669 1.00000
  C12 C 0.71270 0.48542 0.31210 1.00000
  C13 C 0.78730 0.51458 0.81210 1.00000
  C14 C 0.82294 0.03314 0.38669 1.00000
  C15 C 0.82668 0.45686 0.95019 1.00000
  C16 C 0.95428 0.94536 0.86271 1.00000
  S1 S 0.17662 0.37933 0.58355 1.00000
  S2 S 0.22584 0.09325 0.12191 1.00000
  S3 S 0.27416 0.90675 0.62191 1.00000
  S4 S 0.32338 0.62067 0.08354 1.00000
  S5 S 0.67662 0.12067 0.41645 1.00000
  S6 S 0.72584 0.40675 0.87809 1.00000
  S7 S 0.77416 0.59325 0.37809 1.00000
  S8 S 0.82338 0.87933 0.91646 1.00000
  Br1 Br 0.12789 0.31323 0.82863 1.00000
  Br2 Br 0.20299 0.67624 0.77897 1.00000
  Br3 Br 0.29701 0.32376 0.27897 1.00000
  Br4 Br 0.37211 0.68677 0.32863 1.00000
  Br5 Br 0.62789 0.18677 0.17137 1.00000
  Br6 Br 0.70299 0.82376 0.22103 1.00000
  Br7 Br 0.79701 0.17624 0.72103 1.00000
  Br8 Br 0.87211 0.81323 0.67137 1.00000
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