B10H13I
Alexandria ALEXAlex-ID: agm005287424 · Space group: P2_1/c (#14)
Basic Information
Formula
B10H13I
Alex-ID
agm005287424
Elements
3
Sites
192
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,180.29
ų
Cell a
12.2009
Å
Cell b
14.3201
Å
Cell c
14.2639
Å
α angle
61.03
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B10H13I
B
80.00 · 41.7%
H
104.00 · 54.2%
I
8.00 · 4.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-916.8006
eV
Raw total energy
-916.8006
eV
Electronic Structure
Indirect band gap
2.4106
eV
Direct band gap
2.4106
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB10C13_0_spg14
Decomposition
B10H13I
Computed at
2023-04-29 14:13:18.607328
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: agm005287424).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005287424
data_agm005287424
_cell_length_a 12.20091
_cell_length_b 14.32015
_cell_length_c 14.26387
_cell_angle_alpha 61.02797
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2180.28713
_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 0.77550 0.66515 0.83141 1.00000
B2 B 0.27550 0.83485 0.66859 1.00000
B3 B 0.22450 0.33485 0.16859 1.00000
B4 B 0.72450 0.16515 0.33141 1.00000
B5 B 0.80756 0.61020 0.74653 1.00000
B6 B 0.30756 0.88980 0.75347 1.00000
B7 B 0.19244 0.38980 0.25347 1.00000
B8 B 0.69244 0.11020 0.24653 1.00000
B9 B 0.70542 0.66044 0.64483 1.00000
B10 B 0.20542 0.83956 0.85517 1.00000
B11 B 0.29458 0.33956 0.35517 1.00000
B12 B 0.79458 0.16044 0.14483 1.00000
B13 B 0.67807 0.81488 0.57471 1.00000
B14 B 0.17807 0.68512 0.92529 1.00000
B15 B 0.32193 0.18512 0.42529 1.00000
B16 B 0.82193 0.31488 0.07471 1.00000
B17 B 0.75779 0.88947 0.61993 1.00000
B18 B 0.25779 0.61053 0.88007 1.00000
B19 B 0.24221 0.11053 0.38007 1.00000
B20 B 0.74221 0.38947 0.11993 1.00000
B21 B 0.74749 0.81876 0.76183 1.00000
B22 B 0.24749 0.68124 0.73817 1.00000
B23 B 0.25251 0.18124 0.23817 1.00000
B24 B 0.75251 0.31876 0.26183 1.00000
B25 B 0.67279 0.60871 0.78351 1.00000
B26 B 0.17279 0.89129 0.71649 1.00000
B27 B 0.32721 0.39129 0.21649 1.00000
B28 B 0.82721 0.10871 0.28351 1.00000
B29 B 0.60027 0.71952 0.68149 1.00000
B30 B 0.10027 0.78048 0.81851 1.00000
B31 B 0.39973 0.28048 0.31851 1.00000
B32 B 0.89973 0.21952 0.18149 1.00000
B33 B 0.63071 0.84358 0.67658 1.00000
B34 B 0.13071 0.65642 0.82342 1.00000
B35 B 0.36929 0.15642 0.32342 1.00000
B36 B 0.86929 0.34358 0.17658 1.00000
B37 B 0.64425 0.72211 0.79848 1.00000
B38 B 0.14425 0.77789 0.70152 1.00000
B39 B 0.35575 0.27789 0.20152 1.00000
B40 B 0.85575 0.22211 0.29848 1.00000
B41 B 0.85349 0.83445 0.16722 1.00000
B42 B 0.35349 0.66555 0.33278 1.00000
B43 B 0.14651 0.16555 0.83278 1.00000
B44 B 0.64651 0.33445 0.66722 1.00000
B45 B 0.82478 0.75523 0.10536 1.00000
B46 B 0.32478 0.74477 0.39464 1.00000
B47 B 0.17522 0.24477 0.89464 1.00000
B48 B 0.67522 0.25523 0.60536 1.00000
B49 B 0.92548 0.65259 0.15577 1.00000
B50 B 0.42548 0.84741 0.34423 1.00000
B51 B 0.07452 0.34741 0.84423 1.00000
B52 B 0.57452 0.15259 0.65577 1.00000
B53 B 0.94642 0.57602 0.31211 1.00000
B54 B 0.44642 0.92398 0.18789 1.00000
B55 B 0.05358 0.42398 0.68789 1.00000
B56 B 0.55358 0.07602 0.81211 1.00000
B57 B 0.86293 0.61683 0.38808 1.00000
B58 B 0.36293 0.88317 0.11192 1.00000
B59 B 0.13707 0.38317 0.61192 1.00000
B60 B 0.63707 0.11683 0.88808 1.00000
B61 B 0.87475 0.75822 0.32316 1.00000
B62 B 0.37475 0.74178 0.17684 1.00000
B63 B 0.12525 0.24178 0.67684 1.00000
B64 B 0.62525 0.25822 0.82316 1.00000
B65 B 0.95924 0.78920 0.11128 1.00000
B66 B 0.45924 0.71080 0.38872 1.00000
B67 B 0.04076 0.21080 0.88872 1.00000
B68 B 0.54076 0.28920 0.61128 1.00000
B69 B 0.02727 0.68354 0.22283 1.00000
B70 B 0.52727 0.81646 0.27717 1.00000
B71 B 0.97273 0.31646 0.77717 1.00000
B72 B 0.47273 0.18354 0.72283 1.00000
B73 B 0.99128 0.67276 0.34885 1.00000
B74 B 0.49128 0.82724 0.15115 1.00000
B75 B 0.00872 0.32724 0.65115 1.00000
B76 B 0.50872 0.17276 0.84885 1.00000
B77 B 0.98193 0.79748 0.22978 1.00000
B78 B 0.48193 0.70252 0.27022 1.00000
B79 B 0.01807 0.20252 0.77022 1.00000
B80 B 0.51807 0.29748 0.72978 1.00000
H1 H 0.86110 0.67934 0.76840 1.00000
H2 H 0.36110 0.82066 0.73160 1.00000
H3 H 0.13890 0.32066 0.23160 1.00000
H4 H 0.63890 0.17934 0.26840 1.00000
H5 H 0.81302 0.67625 0.64037 1.00000
H6 H 0.31302 0.82375 0.85963 1.00000
H7 H 0.18698 0.32375 0.35963 1.00000
H8 H 0.68698 0.17625 0.14037 1.00000
H9 H 0.78488 0.83477 0.56890 1.00000
H10 H 0.28488 0.66523 0.93110 1.00000
H11 H 0.21512 0.16523 0.43110 1.00000
H12 H 0.71512 0.33477 0.06890 1.00000
H13 H 0.83257 0.83760 0.69734 1.00000
H14 H 0.33257 0.66240 0.80266 1.00000
H15 H 0.16743 0.16240 0.30266 1.00000
H16 H 0.66743 0.33760 0.19734 1.00000
H17 H 0.81255 0.62627 0.91960 1.00000
H18 H 0.31255 0.87373 0.58040 1.00000
H19 H 0.18745 0.37373 0.08040 1.00000
H20 H 0.68745 0.12627 0.41960 1.00000
H21 H 0.86867 0.53831 0.76640 1.00000
H22 H 0.36867 0.96169 0.73360 1.00000
H23 H 0.13133 0.46169 0.23360 1.00000
H24 H 0.63133 0.03831 0.26640 1.00000
H25 H 0.68960 0.61707 0.59285 1.00000
H26 H 0.18960 0.88293 0.90715 1.00000
H27 H 0.31040 0.38293 0.40715 1.00000
H28 H 0.81040 0.11707 0.09285 1.00000
H29 H 0.64776 0.85649 0.48400 1.00000
H30 H 0.14776 0.64351 0.01600 1.00000
H31 H 0.35224 0.14351 0.51600 1.00000
H32 H 0.85224 0.35649 0.98400 1.00000
H33 H 0.79122 0.97791 0.56711 1.00000
H34 H 0.29122 0.52209 0.93289 1.00000
H35 H 0.20878 0.02209 0.43289 1.00000
H36 H 0.70878 0.47791 0.06711 1.00000
H37 H 0.76865 0.86204 0.81300 1.00000
H38 H 0.26865 0.63796 0.68700 1.00000
H39 H 0.23135 0.13796 0.18700 1.00000
H40 H 0.73135 0.36204 0.31300 1.00000
H41 H 0.62632 0.52661 0.83762 1.00000
H42 H 0.12632 0.97339 0.66238 1.00000
H43 H 0.37368 0.47339 0.16238 1.00000
H44 H 0.87368 0.02661 0.33762 1.00000
H45 H 0.50983 0.70531 0.65882 1.00000
H46 H 0.00983 0.79469 0.84118 1.00000
H47 H 0.49017 0.29469 0.34118 1.00000
H48 H 0.85067 0.80594 0.36929 1.00000
H49 H 0.99017 0.20531 0.15882 1.00000
H50 H 0.05906 0.59535 0.83463 1.00000
H51 H 0.44094 0.09535 0.33463 1.00000
H52 H 0.94094 0.40465 0.16537 1.00000
H53 H 0.76800 0.77361 0.17554 1.00000
H54 H 0.26800 0.72639 0.32446 1.00000
H55 H 0.23200 0.22639 0.82446 1.00000
H56 H 0.73200 0.27361 0.67554 1.00000
H57 H 0.81733 0.64880 0.16751 1.00000
H58 H 0.31733 0.85120 0.33249 1.00000
H59 H 0.18267 0.35120 0.83249 1.00000
H60 H 0.68267 0.14880 0.66751 1.00000
H61 H 0.83881 0.57089 0.32784 1.00000
H62 H 0.33881 0.92911 0.17216 1.00000
H63 H 0.16119 0.42911 0.67216 1.00000
H64 H 0.66119 0.07089 0.82784 1.00000
H65 H 0.78964 0.69544 0.33602 1.00000
H66 H 0.28964 0.80456 0.16398 1.00000
H67 H 0.21036 0.30456 0.66398 1.00000
H68 H 0.71036 0.19544 0.83602 1.00000
H69 H 0.81797 0.92275 0.13004 1.00000
H70 H 0.31797 0.57725 0.36996 1.00000
H71 H 0.18203 0.07725 0.86996 1.00000
H72 H 0.68203 0.42275 0.63004 1.00000
H73 H 0.76643 0.77873 0.03039 1.00000
H74 H 0.26643 0.72127 0.46961 1.00000
H75 H 0.23357 0.22127 0.96961 1.00000
H76 H 0.73357 0.27873 0.53039 1.00000
H77 H 0.94377 0.60428 0.10906 1.00000
H78 H 0.44377 0.89572 0.39094 1.00000
H79 H 0.05623 0.39572 0.89094 1.00000
H80 H 0.55623 0.10428 0.60906 1.00000
H81 H 0.97545 0.48538 0.35142 1.00000
H82 H 0.47545 0.01462 0.14858 1.00000
H83 H 0.02455 0.51462 0.64858 1.00000
H84 H 0.52455 0.98538 0.85142 1.00000
H85 H 0.82678 0.56084 0.47516 1.00000
H86 H 0.32678 0.93916 0.02484 1.00000
H87 H 0.17322 0.43916 0.52484 1.00000
H88 H 0.67322 0.06084 0.97516 1.00000
H89 H 0.43976 0.15797 0.91377 1.00000
H90 H 0.93976 0.34203 0.58623 1.00000
H91 H 0.56024 0.84203 0.08623 1.00000
H92 H 0.06024 0.65797 0.41377 1.00000
H93 H 0.38136 0.16118 0.71080 1.00000
H94 H 0.88136 0.33882 0.78920 1.00000
H95 H 0.61864 0.83882 0.28920 1.00000
H96 H 0.11864 0.66118 0.21080 1.00000
H97 H 0.49115 0.34538 0.53169 1.00000
H98 H 0.99115 0.15462 0.96831 1.00000
H99 H 0.50885 0.65462 0.46831 1.00000
H100 H 0.00885 0.84538 0.03169 1.00000
H101 H 0.64933 0.30594 0.86929 1.00000
H102 H 0.14933 0.19406 0.63071 1.00000
H103 H 0.35067 0.69406 0.13071 1.00000
H104 H 0.55906 0.90465 0.66537 1.00000
I1 I 0.54254 0.69886 0.93491 1.00000
I2 I 0.04254 0.80114 0.56509 1.00000
I3 I 0.45746 0.30114 0.06509 1.00000
I4 I 0.95746 0.19886 0.43491 1.00000
I5 I 0.08364 0.92964 0.21664 1.00000
I6 I 0.58364 0.57036 0.28336 1.00000
I7 I 0.91636 0.07036 0.78336 1.00000
I8 I 0.41636 0.42964 0.71664 1.00000
