B10H14S
Alexandria ALEXAlex-ID: agm005282528 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
B10H14S
Alex-ID
agm005282528
元素数
3
位点数
100
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
1,006.51
ų
晶胞参数 a
7.1374
Å
晶胞参数 b
11.8486
Å
晶胞参数 c
11.9018
Å
α 角
90.00
°
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
B10H14S
B
40.00 · 40.0%
H
56.00 · 56.0%
S
4.00 · 4.0%
能量与稳定性
凸包上方能量
0.0040
eV/atom
形成能
-0.2167
eV/atom
校正后总能量
-486.7062
eV
原始总能量
-484.0524
eV
电子结构
间接带隙
2.6196
eV
直接带隙
2.6294
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB10C14_2_spg19
分解产物
BH3S B5H7 BS
计算时间
2023-06-10 08:15:41.300678
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: agm005282528).
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 agm005282528
data_agm005282528
_cell_length_a 7.13740
_cell_length_b 11.84862
_cell_length_c 11.90177
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1006.51318
_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 0.77056 0.54803 0.06689 1.00000
B2 B 0.72944 0.45197 0.56689 1.00000
B3 B 0.27056 0.95197 0.93311 1.00000
B4 B 0.22944 0.04803 0.43311 1.00000
B5 B 0.91660 0.42719 0.07621 1.00000
B6 B 0.58340 0.57281 0.57621 1.00000
B7 B 0.41660 0.07281 0.92379 1.00000
B8 B 0.08340 0.92719 0.42379 1.00000
B9 B 0.68013 0.41314 0.03020 1.00000
B10 B 0.81987 0.58686 0.53020 1.00000
B11 B 0.18013 0.08686 0.96980 1.00000
B12 B 0.31987 0.91314 0.46980 1.00000
B13 B 0.52834 0.51913 0.08455 1.00000
B14 B 0.97166 0.48087 0.58455 1.00000
B15 B 0.02834 0.98087 0.91545 1.00000
B16 B 0.47166 0.01913 0.41545 1.00000
B17 B 0.91108 0.52954 0.18767 1.00000
B18 B 0.58892 0.47046 0.68767 1.00000
B19 B 0.41108 0.97046 0.81233 1.00000
B20 B 0.08892 0.02954 0.31233 1.00000
B21 B 0.93880 0.38280 0.21366 1.00000
B22 B 0.56120 0.61720 0.71366 1.00000
B23 B 0.43880 0.11720 0.78634 1.00000
B24 B 0.06120 0.88280 0.28634 1.00000
B25 B 0.76975 0.31553 0.12618 1.00000
B26 B 0.73025 0.68447 0.62618 1.00000
B27 B 0.26975 0.18447 0.87382 1.00000
B28 B 0.23025 0.81553 0.37382 1.00000
B29 B 0.51447 0.37627 0.13179 1.00000
B30 B 0.98553 0.62373 0.63179 1.00000
B31 B 0.01447 0.12373 0.86821 1.00000
B32 B 0.48553 0.87627 0.36821 1.00000
B33 B 0.47741 0.49262 0.22365 1.00000
B34 B 0.02259 0.50738 0.72365 1.00000
B35 B 0.97741 0.00738 0.77635 1.00000
B36 B 0.52259 0.99262 0.27635 1.00000
B37 B 0.66057 0.58931 0.19254 1.00000
B38 B 0.83943 0.41069 0.69254 1.00000
B39 B 0.16057 0.91069 0.80746 1.00000
B40 B 0.33943 0.08931 0.30746 1.00000
H1 H 0.04291 0.41565 0.01157 1.00000
H2 H 0.45709 0.58435 0.51157 1.00000
H3 H 0.54291 0.08435 0.98843 1.00000
H4 H 0.95709 0.91565 0.48843 1.00000
H5 H 0.65107 0.37677 0.93820 1.00000
H6 H 0.84893 0.62323 0.43820 1.00000
H7 H 0.15107 0.12323 0.06180 1.00000
H8 H 0.34893 0.87677 0.56180 1.00000
H9 H 0.41628 0.56383 0.02493 1.00000
H10 H 0.08372 0.43617 0.52493 1.00000
H11 H 0.91628 0.93617 0.97507 1.00000
H12 H 0.58372 0.06383 0.47507 1.00000
H13 H 0.03366 0.59354 0.21131 1.00000
H14 H 0.46634 0.40646 0.71131 1.00000
H15 H 0.53366 0.90646 0.78869 1.00000
H16 H 0.96634 0.09354 0.28869 1.00000
H17 H 0.06646 0.33748 0.25951 1.00000
H18 H 0.43354 0.66252 0.75951 1.00000
H19 H 0.56646 0.16252 0.74049 1.00000
H20 H 0.93354 0.83748 0.24049 1.00000
H21 H 0.78687 0.21769 0.10551 1.00000
H22 H 0.71313 0.78231 0.60551 1.00000
H23 H 0.28687 0.28231 0.89449 1.00000
H24 H 0.21313 0.71769 0.39449 1.00000
H25 H 0.38917 0.31255 0.11368 1.00000
H26 H 0.11083 0.68745 0.61368 1.00000
H27 H 0.88917 0.18745 0.88632 1.00000
H28 H 0.61083 0.81255 0.38632 1.00000
H29 H 0.33928 0.51171 0.27621 1.00000
H30 H 0.16072 0.48829 0.77621 1.00000
H31 H 0.83928 0.98829 0.72379 1.00000
H32 H 0.66072 0.01171 0.22379 1.00000
H33 H 0.64547 0.68581 0.21912 1.00000
H34 H 0.85453 0.31419 0.71912 1.00000
H35 H 0.14547 0.81419 0.78088 1.00000
H36 H 0.35453 0.18581 0.28088 1.00000
H37 H 0.88444 0.46791 0.27982 1.00000
H38 H 0.61556 0.53209 0.77982 1.00000
H39 H 0.38444 0.03209 0.72018 1.00000
H40 H 0.11556 0.96791 0.22018 1.00000
H41 H 0.78401 0.32284 0.23721 1.00000
H42 H 0.71599 0.67716 0.73721 1.00000
H43 H 0.28401 0.17716 0.76279 1.00000
H44 H 0.21599 0.82284 0.26279 1.00000
H45 H 0.52363 0.38456 0.24303 1.00000
H46 H 0.97637 0.61544 0.74303 1.00000
H47 H 0.02363 0.11544 0.75697 1.00000
H48 H 0.47637 0.88456 0.25697 1.00000
H49 H 0.62150 0.53093 0.28486 1.00000
H50 H 0.87850 0.46907 0.78486 1.00000
H51 H 0.12150 0.96907 0.71514 1.00000
H52 H 0.37850 0.03093 0.21514 1.00000
H53 H 0.69280 0.72611 0.97558 1.00000
H54 H 0.80720 0.27389 0.47558 1.00000
H55 H 0.19280 0.77389 0.02442 1.00000
H56 H 0.30720 0.22611 0.52442 1.00000
S1 S 0.84967 0.66182 0.96983 1.00000
S2 S 0.65033 0.33818 0.46983 1.00000
S3 S 0.34967 0.83818 0.03017 1.00000
S4 S 0.15033 0.16182 0.53017 1.00000
