Navigation

HEAS Data Platform · Materials Science Database

B10H13I

Alexandria ALEX

Alex-ID: agm006373349 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
B10H13I
Alex-ID
agm006373349
Elements
3
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,100.75
ų
Cell a
8.0039
Å
Cell b
12.8432
Å
Cell c
11.6872
Å
α angle
66.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B10H13I
B
40.00 · 41.7%
H
52.00 · 54.2%
I
4.00 · 4.2%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.1678
eV/atom
Corrected total energy
-457.8755
eV
Raw total energy
-457.8755
eV

Electronic Structure

Indirect band gap
2.6722
eV
Direct band gap
2.6748
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C13_1_spg14

Decomposition

B10H13I

Computed at

2024-08-26 08:44:27.389026

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: agm006373349).

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 agm006373349
data_agm006373349
_cell_length_a     8.00390
_cell_length_b     12.84322
_cell_length_c     11.68721
_cell_angle_alpha  66.38069
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1100.75356
_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 0.14234 0.14039 0.18077 1.00000
  B2 B 0.64234 0.85961 0.31923 1.00000
  B3 B 0.85766 0.85961 0.81923 1.00000
  B4 B 0.35766 0.14039 0.68077 1.00000
  B5 B 0.02408 0.26638 0.10314 1.00000
  B6 B 0.52408 0.73362 0.39686 1.00000
  B7 B 0.97592 0.73362 0.89686 1.00000
  B8 B 0.47592 0.26638 0.60314 1.00000
  B9 B 0.22978 0.27459 0.15571 1.00000
  B10 B 0.72978 0.72541 0.34429 1.00000
  B11 B 0.77022 0.72541 0.84429 1.00000
  B12 B 0.27022 0.27459 0.65571 1.00000
  B13 B 0.36229 0.16066 0.16574 1.00000
  B14 B 0.86229 0.83934 0.33426 1.00000
  B15 B 0.63771 0.83934 0.83426 1.00000
  B16 B 0.13771 0.16066 0.66574 1.00000
  B17 B 0.03014 0.15577 0.04634 1.00000
  B18 B 0.53014 0.84423 0.45366 1.00000
  B19 B 0.96986 0.84423 0.95366 1.00000
  B20 B 0.46986 0.15577 0.54634 1.00000
  B21 B 0.02395 0.30289 0.94451 1.00000
  B22 B 0.52395 0.69711 0.55549 1.00000
  B23 B 0.97605 0.69711 0.05549 1.00000
  B24 B 0.47605 0.30289 0.44451 1.00000
  B25 B 0.17052 0.37061 0.00705 1.00000
  B26 B 0.67052 0.62939 0.49295 1.00000
  B27 B 0.82948 0.62939 0.99295 1.00000
  B28 B 0.32948 0.37061 0.50705 1.00000
  B29 B 0.39294 0.30061 0.04782 1.00000
  B30 B 0.89294 0.69939 0.45218 1.00000
  B31 B 0.60706 0.69939 0.95218 1.00000
  B32 B 0.10706 0.30061 0.54782 1.00000
  B33 B 0.42816 0.17582 0.01963 1.00000
  B34 B 0.92816 0.82418 0.48037 1.00000
  B35 B 0.57184 0.82418 0.98037 1.00000
  B36 B 0.07184 0.17582 0.51963 1.00000
  B37 B 0.25309 0.08622 0.08760 1.00000
  B38 B 0.75309 0.91378 0.41240 1.00000
  B39 B 0.74691 0.91378 0.91240 1.00000
  B40 B 0.24691 0.08622 0.58760 1.00000
  H1 H 0.08727 0.07035 0.27517 1.00000
  H2 H 0.58727 0.92965 0.22483 1.00000
  H3 H 0.91273 0.92965 0.72483 1.00000
  H4 H 0.41273 0.07035 0.77517 1.00000
  H5 H 0.90562 0.28740 0.15184 1.00000
  H6 H 0.40562 0.71260 0.34816 1.00000
  H7 H 0.09438 0.71260 0.84816 1.00000
  H8 H 0.59438 0.28740 0.65184 1.00000
  H9 H 0.24683 0.31711 0.22938 1.00000
  H10 H 0.74683 0.68289 0.27062 1.00000
  H11 H 0.75317 0.68289 0.77062 1.00000
  H12 H 0.25317 0.31711 0.72938 1.00000
  H13 H 0.45109 0.11676 0.25411 1.00000
  H14 H 0.95109 0.88324 0.24589 1.00000
  H15 H 0.54891 0.88324 0.74589 1.00000
  H16 H 0.04891 0.11676 0.75411 1.00000
  H17 H 0.91710 0.09602 0.04482 1.00000
  H18 H 0.41710 0.90398 0.45518 1.00000
  H19 H 0.08290 0.90398 0.95518 1.00000
  H20 H 0.58290 0.09602 0.54482 1.00000
  H21 H 0.16187 0.47073 0.97675 1.00000
  H22 H 0.66187 0.52927 0.52325 1.00000
  H23 H 0.83813 0.52927 0.02325 1.00000
  H24 H 0.33813 0.47073 0.47675 1.00000
  H25 H 0.50603 0.36334 0.04004 1.00000
  H26 H 0.00603 0.63666 0.45996 1.00000
  H27 H 0.49397 0.63666 0.95996 1.00000
  H28 H 0.99397 0.36334 0.54004 1.00000
  H29 H 0.55538 0.14873 0.98642 1.00000
  H30 H 0.05538 0.85127 0.51358 1.00000
  H31 H 0.44462 0.85127 0.01358 1.00000
  H32 H 0.94462 0.14873 0.48642 1.00000
  H33 H 0.26159 0.98729 0.11004 1.00000
  H34 H 0.76159 0.01271 0.38996 1.00000
  H35 H 0.73841 0.01271 0.88996 1.00000
  H36 H 0.23841 0.98729 0.61004 1.00000
  H37 H 0.07387 0.20943 0.92754 1.00000
  H38 H 0.57387 0.79057 0.57246 1.00000
  H39 H 0.92613 0.79057 0.07246 1.00000
  H40 H 0.42613 0.20943 0.42754 1.00000
  H41 H 0.17165 0.35566 0.90154 1.00000
  H42 H 0.67165 0.64434 0.59846 1.00000
  H43 H 0.82835 0.64434 0.09846 1.00000
  H44 H 0.32835 0.35566 0.40154 1.00000
  H45 H 0.40083 0.28452 0.94247 1.00000
  H46 H 0.90083 0.71548 0.55753 1.00000
  H47 H 0.59917 0.71548 0.05753 1.00000
  H48 H 0.09917 0.28452 0.44247 1.00000
  H49 H 0.30400 0.13707 0.96992 1.00000
  H50 H 0.80400 0.86293 0.53008 1.00000
  H51 H 0.69600 0.86293 0.03008 1.00000
  H52 H 0.19600 0.13707 0.46992 1.00000
  I1 I 0.83712 0.38707 0.80604 1.00000
  I2 I 0.33712 0.61293 0.69396 1.00000
  I3 I 0.16288 0.61293 0.19396 1.00000
  I4 I 0.66288 0.38707 0.30604 1.00000
Get direct link