B10H11C2
Alexandria ALEXAlex-ID: agm005281624 · Space group: P2_1/c (#14)
Basic Information
Formula
B10H11C2
Alex-ID
agm005281624
Elements
3
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
962.68
ų
Cell a
10.2280
Å
Cell b
7.3730
Å
Cell c
14.4653
Å
α angle
61.95
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B10H11C2
B
40.00 · 43.5%
H
44.00 · 47.8%
C
8.00 · 8.7%
Energy & Stability
Energy above hull
0.0281
eV/atom
Formation energy
-0.1918
eV/atom
Corrected total energy
-501.0802
eV
Raw total energy
-501.0802
eV
Electronic Structure
Indirect band gap
5.7492
eV
Direct band gap
5.7511
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A2B10C11_10_spg14
Decomposition
B10H11C2
Computed at
2023-05-30 04:48:02.515104
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: agm005281624).
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 agm005281624
data_agm005281624
_cell_length_a 10.22797
_cell_length_b 7.37296
_cell_length_c 14.46533
_cell_angle_alpha 61.94780
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 962.68467
_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 0.22088 0.19744 0.27769 1.00000
B2 B 0.27912 0.19744 0.77769 1.00000
B3 B 0.77912 0.80256 0.72231 1.00000
B4 B 0.72088 0.80256 0.22231 1.00000
B5 B 0.28481 0.36040 0.32692 1.00000
B6 B 0.21519 0.36040 0.82692 1.00000
B7 B 0.71519 0.63960 0.67308 1.00000
B8 B 0.78481 0.63960 0.17308 1.00000
B9 B 0.38559 0.28447 0.25044 1.00000
B10 B 0.11441 0.28447 0.75044 1.00000
B11 B 0.61441 0.71553 0.74956 1.00000
B12 B 0.88559 0.71553 0.24956 1.00000
B13 B 0.28657 0.94452 0.49423 1.00000
B14 B 0.21343 0.94452 0.99423 1.00000
B15 B 0.71343 0.05548 0.50577 1.00000
B16 B 0.78657 0.05548 0.00577 1.00000
B17 B 0.32518 0.20303 0.46067 1.00000
B18 B 0.17482 0.20303 0.96067 1.00000
B19 B 0.67482 0.79697 0.53933 1.00000
B20 B 0.82518 0.79697 0.03933 1.00000
B21 B 0.22225 0.93970 0.38170 1.00000
B22 B 0.27775 0.93970 0.88170 1.00000
B23 B 0.77775 0.06030 0.61830 1.00000
B24 B 0.72225 0.06030 0.11830 1.00000
B25 B 0.18355 0.14729 0.40794 1.00000
B26 B 0.31645 0.14729 0.90794 1.00000
B27 B 0.81645 0.85271 0.59206 1.00000
B28 B 0.68355 0.85271 0.09206 1.00000
B29 B 0.34716 0.02580 0.28415 1.00000
B30 B 0.15284 0.02580 0.78415 1.00000
B31 B 0.65284 0.97420 0.71585 1.00000
B32 B 0.84716 0.97420 0.21585 1.00000
B33 B 0.38591 0.86808 0.41768 1.00000
B34 B 0.11409 0.86808 0.91768 1.00000
B35 B 0.61409 0.13192 0.58232 1.00000
B36 B 0.88591 0.13192 0.08232 1.00000
B37 B 0.44882 0.29055 0.36265 1.00000
B38 B 0.05118 0.29055 0.86265 1.00000
B39 B 0.55118 0.70945 0.63735 1.00000
B40 B 0.94882 0.70945 0.13735 1.00000
H1 H 0.07783 0.16905 0.43539 1.00000
H2 H 0.42217 0.16905 0.93539 1.00000
H3 H 0.92217 0.83095 0.56461 1.00000
H4 H 0.57783 0.83095 0.06461 1.00000
H5 H 0.43497 0.39389 0.16840 1.00000
H6 H 0.06503 0.39389 0.66840 1.00000
H7 H 0.56503 0.60611 0.83160 1.00000
H8 H 0.93497 0.60611 0.33160 1.00000
H9 H 0.26662 0.82215 0.58303 1.00000
H10 H 0.23338 0.82215 0.08303 1.00000
H11 H 0.73338 0.17785 0.41697 1.00000
H12 H 0.76662 0.17785 0.91697 1.00000
H13 H 0.57526 0.05890 0.32480 1.00000
H14 H 0.92474 0.05890 0.82480 1.00000
H15 H 0.42474 0.94110 0.67520 1.00000
H16 H 0.07526 0.94110 0.17520 1.00000
H17 H 0.14470 0.81338 0.38817 1.00000
H18 H 0.35530 0.81338 0.88817 1.00000
H19 H 0.85530 0.18662 0.61183 1.00000
H20 H 0.64470 0.18662 0.11183 1.00000
H21 H 0.37069 0.96038 0.22492 1.00000
H22 H 0.12931 0.96038 0.72492 1.00000
H23 H 0.62931 0.03962 0.77508 1.00000
H24 H 0.87069 0.03962 0.27508 1.00000
H25 H 0.43837 0.70646 0.45002 1.00000
H26 H 0.06163 0.70646 0.95002 1.00000
H27 H 0.56163 0.29354 0.54998 1.00000
H28 H 0.93837 0.29354 0.04998 1.00000
H29 H 0.25249 0.53507 0.29464 1.00000
H30 H 0.24751 0.53507 0.79464 1.00000
H31 H 0.74751 0.46493 0.70536 1.00000
H32 H 0.75249 0.46493 0.20536 1.00000
H33 H 0.14137 0.25542 0.20943 1.00000
H34 H 0.35863 0.25542 0.70943 1.00000
H35 H 0.85863 0.74458 0.79057 1.00000
H36 H 0.64137 0.74458 0.29057 1.00000
H37 H 0.54013 0.39054 0.36133 1.00000
H38 H 0.95987 0.39054 0.86133 1.00000
H39 H 0.45987 0.60946 0.63867 1.00000
H40 H 0.04013 0.60946 0.13867 1.00000
H41 H 0.33149 0.25552 0.52668 1.00000
H42 H 0.16851 0.25552 0.02668 1.00000
H43 H 0.66851 0.74448 0.47332 1.00000
H44 H 0.83149 0.74448 0.97332 1.00000
C1 C 0.44314 0.03705 0.46087 1.00000
C2 C 0.05686 0.03705 0.96087 1.00000
C3 C 0.55686 0.96295 0.53913 1.00000
C4 C 0.94314 0.96295 0.03913 1.00000
C5 C 0.47461 0.08494 0.33992 1.00000
C6 C 0.02539 0.08494 0.83992 1.00000
C7 C 0.52539 0.91506 0.66008 1.00000
C8 C 0.97461 0.91506 0.16008 1.00000
