B10H13CSN
Alexandria ALEXAlex-ID: agm005228751 · 空间群: P2_1/c (#14)
基础信息
化学式
B10H13CSN
Alex-ID
agm005228751
元素数
5
位点数
104
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,242.37
ų
晶胞参数 a
15.3926
Å
晶胞参数 b
7.7191
Å
晶胞参数 c
11.5462
Å
α 角
64.90
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
B10H13CSN
B
40.00 · 38.5%
H
52.00 · 50.0%
C
4.00 · 3.8%
S
4.00 · 3.8%
N
4.00 · 3.8%
能量与稳定性
凸包上方能量
0.1774
eV/atom
形成能
-0.1895
eV/atom
校正后总能量
-540.4898
eV
原始总能量
-537.8360
eV
电子结构
间接带隙
2.8733
eV
直接带隙
2.8766
eV
费米能级态密度
0.0000
总磁矩
0.3535
μB
其他信息
原型 ID
ABCD10E13_1_spg14
分解产物
BS B10H11C2 B6H10N H4C BN
计算时间
2023-06-10 09:15:26.289542
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228751).
文献引用
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}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005228751
data_agm005228751
_cell_length_a 15.39265
_cell_length_b 7.71906
_cell_length_c 11.54617
_cell_angle_alpha 64.90421
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1242.37365
_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 0.36195 0.64690 0.01918 1.00000
B2 B 0.13805 0.64690 0.51918 1.00000
B3 B 0.63805 0.35310 0.98082 1.00000
B4 B 0.86195 0.35310 0.48082 1.00000
B5 B 0.36288 0.42648 0.15753 1.00000
B6 B 0.13712 0.42648 0.65753 1.00000
B7 B 0.63712 0.57352 0.84247 1.00000
B8 B 0.86288 0.57352 0.34247 1.00000
B9 B 0.26263 0.53188 0.08793 1.00000
B10 B 0.23737 0.53188 0.58793 1.00000
B11 B 0.73737 0.46812 0.91207 1.00000
B12 B 0.76263 0.46812 0.41207 1.00000
B13 B 0.26620 0.78470 0.00147 1.00000
B14 B 0.23380 0.78470 0.50147 1.00000
B15 B 0.73380 0.21530 0.99853 1.00000
B16 B 0.76620 0.21530 0.49853 1.00000
B17 B 0.43264 0.62137 0.14413 1.00000
B18 B 0.06736 0.62137 0.64413 1.00000
B19 B 0.56736 0.37863 0.85587 1.00000
B20 B 0.93264 0.37863 0.35587 1.00000
B21 B 0.38409 0.46280 0.29279 1.00000
B22 B 0.11591 0.46280 0.79279 1.00000
B23 B 0.61591 0.53720 0.70721 1.00000
B24 B 0.88409 0.53720 0.20721 1.00000
B25 B 0.27311 0.43743 0.25425 1.00000
B26 B 0.22689 0.43743 0.75425 1.00000
B27 B 0.72689 0.56257 0.74575 1.00000
B28 B 0.77311 0.56257 0.24575 1.00000
B29 B 0.20952 0.67371 0.15074 1.00000
B30 B 0.29048 0.67371 0.65074 1.00000
B31 B 0.79048 0.32629 0.84926 1.00000
B32 B 0.70952 0.32629 0.34926 1.00000
B33 B 0.26685 0.89426 0.10389 1.00000
B34 B 0.23315 0.89426 0.60389 1.00000
B35 B 0.73315 0.10574 0.89611 1.00000
B36 B 0.76685 0.10574 0.39611 1.00000
B37 B 0.36804 0.85708 0.04184 1.00000
B38 B 0.13196 0.85708 0.54184 1.00000
B39 B 0.63196 0.14292 0.95816 1.00000
B40 B 0.86804 0.14292 0.45816 1.00000
H1 H 0.39766 0.65399 0.92540 1.00000
H2 H 0.10234 0.65399 0.42540 1.00000
H3 H 0.60234 0.34601 0.07460 1.00000
H4 H 0.89766 0.34601 0.57460 1.00000
H5 H 0.38795 0.28309 0.15341 1.00000
H6 H 0.11205 0.28309 0.65341 1.00000
H7 H 0.61205 0.71691 0.84659 1.00000
H8 H 0.88795 0.71691 0.34659 1.00000
H9 H 0.21542 0.44166 0.05213 1.00000
H10 H 0.28458 0.44166 0.55213 1.00000
H11 H 0.78458 0.55834 0.94787 1.00000
H12 H 0.71542 0.55834 0.44787 1.00000
H13 H 0.23164 0.86165 0.89965 1.00000
H14 H 0.26836 0.86165 0.39965 1.00000
H15 H 0.76836 0.13835 0.10035 1.00000
H16 H 0.73164 0.13835 0.60035 1.00000
H17 H 0.50974 0.62452 0.13471 1.00000
H18 H 0.99026 0.62452 0.63471 1.00000
H19 H 0.49026 0.37548 0.86529 1.00000
H20 H 0.00974 0.37548 0.36529 1.00000
H21 H 0.23253 0.30417 0.32672 1.00000
H22 H 0.26747 0.30417 0.82672 1.00000
H23 H 0.76747 0.69583 0.67328 1.00000
H24 H 0.73253 0.69583 0.17328 1.00000
H25 H 0.13292 0.66996 0.16626 1.00000
H26 H 0.36708 0.66996 0.66626 1.00000
H27 H 0.86708 0.33004 0.83374 1.00000
H28 H 0.63292 0.33004 0.33374 1.00000
H29 H 0.23755 0.04389 0.09129 1.00000
H30 H 0.26245 0.04389 0.59129 1.00000
H31 H 0.76245 0.95611 0.90871 1.00000
H32 H 0.73755 0.95611 0.40871 1.00000
H33 H 0.41030 0.99241 0.97581 1.00000
H34 H 0.08970 0.99241 0.47581 1.00000
H35 H 0.58970 0.00759 0.02419 1.00000
H36 H 0.91030 0.00759 0.52419 1.00000
H37 H 0.41577 0.64825 0.24639 1.00000
H38 H 0.08423 0.64825 0.74639 1.00000
H39 H 0.58423 0.35175 0.75361 1.00000
H40 H 0.91577 0.35175 0.25361 1.00000
H41 H 0.30496 0.52272 0.32128 1.00000
H42 H 0.19504 0.52272 0.82128 1.00000
H43 H 0.69504 0.47728 0.67872 1.00000
H44 H 0.80496 0.47728 0.17872 1.00000
H45 H 0.23959 0.76487 0.21783 1.00000
H46 H 0.26041 0.76487 0.71783 1.00000
H47 H 0.76041 0.23513 0.78217 1.00000
H48 H 0.73959 0.23513 0.28217 1.00000
H49 H 0.34890 0.88907 0.14359 1.00000
H50 H 0.15110 0.88907 0.64359 1.00000
H51 H 0.65110 0.11093 0.85641 1.00000
H52 H 0.84890 0.11093 0.35641 1.00000
C1 C 0.45602 0.24431 0.51143 1.00000
C2 C 0.04398 0.24431 0.01143 1.00000
C3 C 0.54398 0.75569 0.48857 1.00000
C4 C 0.95602 0.75569 0.98857 1.00000
S1 S 0.49347 0.10635 0.64577 1.00000
S2 S 0.00653 0.10635 0.14577 1.00000
S3 S 0.50653 0.89365 0.35423 1.00000
S4 S 0.99347 0.89365 0.85423 1.00000
N1 N 0.42771 0.34774 0.40849 1.00000
N2 N 0.07229 0.34774 0.90849 1.00000
N3 N 0.57229 0.65226 0.59151 1.00000
N4 N 0.92771 0.65226 0.09151 1.00000
