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HEAS Data Platform · Materials Science Database

B10H14S

Alexandria ALEX

Alex-ID: agm005276090 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
B10H14S
Alex-ID
agm005276090
Elements
3
Sites
100
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,017.89
ų
Cell a
7.2993
Å
Cell b
10.7467
Å
Cell c
12.9762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B10H14S
B
40.00 · 40.0%
H
56.00 · 56.0%
S
4.00 · 4.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.2117
eV/atom
Corrected total energy
-486.2061
eV
Raw total energy
-483.5523
eV

Electronic Structure

Indirect band gap
2.4983
eV
Direct band gap
2.5084
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2335
μB

Additional Information

Prototype ID

AB10C14_1_spg19

Decomposition

BH3S B5H7 BS

Computed at

2023-06-10 08:40:04.745289

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: agm005276090).

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 agm005276090
data_agm005276090
_cell_length_a     7.29927
_cell_length_b     10.74672
_cell_length_c     12.97618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1017.89335
_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 0.25088 0.60986 0.63981 1.00000
  B2 B 0.24912 0.39014 0.13981 1.00000
  B3 B 0.75088 0.89014 0.36019 1.00000
  B4 B 0.74912 0.10986 0.86019 1.00000
  B5 B 0.00964 0.59436 0.65235 1.00000
  B6 B 0.49036 0.40564 0.15235 1.00000
  B7 B 0.50964 0.90564 0.34765 1.00000
  B8 B 0.99036 0.09436 0.84765 1.00000
  B9 B 0.12657 0.51470 0.55169 1.00000
  B10 B 0.37343 0.48530 0.05169 1.00000
  B11 B 0.62657 0.98530 0.44831 1.00000
  B12 B 0.87343 0.01470 0.94831 1.00000
  B13 B 0.35861 0.48059 0.57990 1.00000
  B14 B 0.14139 0.51941 0.07990 1.00000
  B15 B 0.85861 0.01941 0.42010 1.00000
  B16 B 0.64139 0.98059 0.92010 1.00000
  B17 B 0.15927 0.58491 0.76248 1.00000
  B18 B 0.34073 0.41509 0.26248 1.00000
  B19 B 0.65927 0.91509 0.23752 1.00000
  B20 B 0.84073 0.08491 0.73752 1.00000
  B21 B 0.95807 0.49220 0.75108 1.00000
  B22 B 0.54193 0.50780 0.25108 1.00000
  B23 B 0.45807 0.00780 0.24892 1.00000
  B24 B 0.04193 0.99220 0.74892 1.00000
  B25 B 0.95999 0.43472 0.62230 1.00000
  B26 B 0.54001 0.56528 0.12230 1.00000
  B27 B 0.45999 0.06528 0.37770 1.00000
  B28 B 0.04001 0.93472 0.87770 1.00000
  B29 B 0.18914 0.36010 0.57528 1.00000
  B30 B 0.31086 0.63990 0.07528 1.00000
  B31 B 0.68914 0.13990 0.42472 1.00000
  B32 B 0.81086 0.86010 0.92472 1.00000
  B33 B 0.37272 0.35730 0.66496 1.00000
  B34 B 0.12728 0.64270 0.16496 1.00000
  B35 B 0.87272 0.14270 0.33504 1.00000
  B36 B 0.62728 0.85730 0.83504 1.00000
  B37 B 0.38674 0.51086 0.71483 1.00000
  B38 B 0.11326 0.48914 0.21483 1.00000
  B39 B 0.88674 0.98914 0.28517 1.00000
  B40 B 0.61326 0.01086 0.78517 1.00000
  H1 H 0.31182 0.71181 0.62645 1.00000
  H2 H 0.18818 0.28819 0.12645 1.00000
  H3 H 0.81182 0.78819 0.37355 1.00000
  H4 H 0.68818 0.21181 0.87355 1.00000
  H5 H 0.96161 0.78596 0.55616 1.00000
  H6 H 0.53839 0.21404 0.05616 1.00000
  H7 H 0.46161 0.71404 0.44384 1.00000
  H8 H 0.03839 0.28596 0.94384 1.00000
  H9 H 0.08316 0.53817 0.46502 1.00000
  H10 H 0.41684 0.46183 0.96502 1.00000
  H11 H 0.58316 0.96183 0.53498 1.00000
  H12 H 0.91684 0.03817 0.03498 1.00000
  H13 H 0.47545 0.49584 0.51680 1.00000
  H14 H 0.02455 0.50416 0.01680 1.00000
  H15 H 0.97545 0.00416 0.48320 1.00000
  H16 H 0.52455 0.99584 0.98320 1.00000
  H17 H 0.16924 0.65913 0.83049 1.00000
  H18 H 0.33076 0.34087 0.33049 1.00000
  H19 H 0.66924 0.84087 0.16951 1.00000
  H20 H 0.83076 0.15913 0.66951 1.00000
  H21 H 0.83219 0.49126 0.80938 1.00000
  H22 H 0.66781 0.50874 0.30938 1.00000
  H23 H 0.33219 0.00874 0.19062 1.00000
  H24 H 0.16781 0.99126 0.69062 1.00000
  H25 H 0.82131 0.39750 0.58509 1.00000
  H26 H 0.67869 0.60250 0.08509 1.00000
  H27 H 0.32131 0.10250 0.41491 1.00000
  H28 H 0.17869 0.89750 0.91491 1.00000
  H29 H 0.17672 0.27988 0.51230 1.00000
  H30 H 0.32328 0.72012 0.01230 1.00000
  H31 H 0.67672 0.22012 0.48770 1.00000
  H32 H 0.82328 0.77988 0.98770 1.00000
  H33 H 0.48446 0.27745 0.67379 1.00000
  H34 H 0.01554 0.72255 0.17379 1.00000
  H35 H 0.98446 0.22255 0.32621 1.00000
  H36 H 0.51554 0.77745 0.82621 1.00000
  H37 H 0.52347 0.54481 0.75626 1.00000
  H38 H 0.97653 0.45519 0.25626 1.00000
  H39 H 0.02347 0.95519 0.24374 1.00000
  H40 H 0.47653 0.04481 0.74374 1.00000
  H41 H 0.11059 0.47980 0.80812 1.00000
  H42 H 0.38941 0.52020 0.30812 1.00000
  H43 H 0.61059 0.02020 0.19188 1.00000
  H44 H 0.88941 0.97980 0.69188 1.00000
  H45 H 0.97302 0.37690 0.71247 1.00000
  H46 H 0.52698 0.62310 0.21247 1.00000
  H47 H 0.47302 0.12310 0.28753 1.00000
  H48 H 0.02698 0.87690 0.78753 1.00000
  H49 H 0.20750 0.30141 0.66441 1.00000
  H50 H 0.29250 0.69859 0.16441 1.00000
  H51 H 0.70750 0.19859 0.33559 1.00000
  H52 H 0.79250 0.80141 0.83559 1.00000
  H53 H 0.34487 0.40424 0.75991 1.00000
  H54 H 0.15513 0.59576 0.25991 1.00000
  H55 H 0.84487 0.09576 0.24009 1.00000
  H56 H 0.65513 0.90424 0.74009 1.00000
  S1 S 0.84824 0.72519 0.62123 1.00000
  S2 S 0.65176 0.27481 0.12123 1.00000
  S3 S 0.34824 0.77481 0.37877 1.00000
  S4 S 0.15176 0.22519 0.87877 1.00000
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