B5H8CO6
Alexandria ALEXAlex-ID: agm005232347 · 空间群: C2/c (#15)
基础信息
化学式
B5H8CO6
Alex-ID
agm005232347
元素数
4
位点数
80
空间群
C2/c (#15)
晶系
monoclinic
体积
677.24
ų
晶胞参数 a
8.0740
Å
晶胞参数 b
8.9745
Å
晶胞参数 c
11.4782
Å
α 角
69.65
°
β 角
69.41
°
γ 角
63.27
°
组成
元素组成（原子分数）
组成信息
化学式
B5H8CO6
B
20.00 · 25.0%
H
32.00 · 40.0%
C
4.00 · 5.0%
O
24.00 · 30.0%
能量与稳定性
凸包上方能量
0.2810
eV/atom
形成能
-1.2462
eV/atom
校正后总能量
-492.8127
eV
原始总能量
-475.9577
eV
电子结构
间接带隙
3.9591
eV
直接带隙
4.0492
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB5C6D8_1_spg15
分解产物
B2H5 BH9 H4C B2O3
计算时间
2024-10-05 11:23:33
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: agm005232347).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005232347
data_agm005232347
_cell_length_a 8.07405
_cell_length_b 8.97449
_cell_length_c 11.47819
_cell_angle_alpha 69.64560
_cell_angle_beta 69.40791
_cell_angle_gamma 63.26703
_cell_volume 677.23582
_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 0.80547 0.44853 0.04595 1.00000
B2 B 0.29995 0.05147 0.45405 1.00000
B3 B 0.19453 0.55147 0.95405 1.00000
B4 B 0.70005 0.94853 0.54595 1.00000
B5 B 0.77979 0.67074 0.00256 1.00000
B6 B 0.45310 0.82926 0.49744 1.00000
B7 B 0.22021 0.32926 0.99744 1.00000
B8 B 0.54690 0.17074 0.50256 1.00000
B9 B 0.99639 0.68370 0.88409 1.00000
B10 B 0.56418 0.81630 0.61591 1.00000
B11 B 0.00361 0.31630 0.11591 1.00000
B12 B 0.43582 0.18370 0.38409 1.00000
B13 B 0.14975 0.47181 0.85102 1.00000
B14 B 0.47258 0.02819 0.64898 1.00000
B15 B 0.85025 0.52819 0.14898 1.00000
B16 B 0.52742 0.97181 0.35102 1.00000
B17 B 0.03252 0.32270 0.95284 1.00000
B18 B 0.30806 0.17730 0.54716 1.00000
B19 B 0.96748 0.67730 0.04716 1.00000
B20 B 0.69194 0.82270 0.45284 1.00000
H1 H 0.52981 0.53120 0.05779 1.00000
H2 H 0.11880 0.96880 0.44221 1.00000
H3 H 0.47019 0.46880 0.94221 1.00000
H4 H 0.88120 0.03120 0.55779 1.00000
H5 H 0.48172 0.81770 0.03871 1.00000
H6 H 0.33812 0.68230 0.46129 1.00000
H7 H 0.51828 0.18230 0.96129 1.00000
H8 H 0.66188 0.31770 0.53871 1.00000
H9 H 0.94266 0.84041 0.71276 1.00000
H10 H 0.49583 0.65959 0.78724 1.00000
H11 H 0.05734 0.15959 0.28724 1.00000
H12 H 0.50417 0.34041 0.21276 1.00000
H13 H 0.29270 0.54632 0.66709 1.00000
H14 H 0.50611 0.95368 0.83291 1.00000
H15 H 0.70730 0.45368 0.33291 1.00000
H16 H 0.49389 0.04632 0.16709 1.00000
H17 H 0.17156 0.13086 0.86269 1.00000
H18 H 0.16511 0.36914 0.63731 1.00000
H19 H 0.82844 0.86914 0.13731 1.00000
H20 H 0.83489 0.63086 0.36269 1.00000
H21 H 0.83440 0.56534 0.82148 1.00000
H22 H 0.22122 0.93466 0.67852 1.00000
H23 H 0.16560 0.43466 0.17852 1.00000
H24 H 0.77878 0.06534 0.32148 1.00000
H25 H 0.19781 0.96131 0.14741 1.00000
H26 H 0.30653 0.53869 0.35259 1.00000
H27 H 0.80219 0.03869 0.85259 1.00000
H28 H 0.69347 0.46131 0.64741 1.00000
H29 H 0.16411 0.83887 0.09685 1.00000
H30 H 0.09984 0.66113 0.40315 1.00000
H31 H 0.83589 0.16113 0.90315 1.00000
H32 H 0.90016 0.33887 0.59685 1.00000
C1 C 0.90663 0.53699 0.89591 1.00000
C2 C 0.33953 0.96301 0.60409 1.00000
C3 C 0.09337 0.46301 0.10409 1.00000
C4 C 0.66047 0.03699 0.39591 1.00000
O1 O 0.63536 0.41995 0.06990 1.00000
O2 O 0.12521 0.08005 0.43010 1.00000
O3 O 0.36464 0.58005 0.93010 1.00000
O4 O 0.87479 0.91995 0.56990 1.00000
O5 O 0.61059 0.80104 0.97590 1.00000
O6 O 0.38753 0.69896 0.52410 1.00000
O7 O 0.38941 0.19896 0.02410 1.00000
O8 O 0.61247 0.30104 0.47590 1.00000
O9 O 0.98212 0.83408 0.78762 1.00000
O10 O 0.60382 0.66592 0.71238 1.00000
O11 O 0.01788 0.16592 0.21238 1.00000
O12 O 0.39618 0.33408 0.28762 1.00000
O13 O 0.24260 0.45685 0.72431 1.00000
O14 O 0.42376 0.04315 0.77569 1.00000
O15 O 0.75740 0.54315 0.27569 1.00000
O16 O 0.57624 0.95685 0.22431 1.00000
O17 O 0.04017 0.19460 0.90633 1.00000
O18 O 0.14110 0.30540 0.59367 1.00000
O19 O 0.95983 0.80540 0.09367 1.00000
O20 O 0.85890 0.69460 0.40633 1.00000
O21 O 0.26533 0.86083 0.10947 1.00000
O22 O 0.23563 0.63917 0.39053 1.00000
O23 O 0.73467 0.13917 0.89053 1.00000
O24 O 0.76437 0.36083 0.60947 1.00000
