Be3H42N13(ClO)3
Alexandria ALEXAlex-ID: agm005231891 · 空间群: P2_1/c (#14)
基础信息
化学式
Be3H42N13(ClO)3
Alex-ID
agm005231891
元素数
5
位点数
256
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,361.92
ų
晶胞参数 a
11.6144
Å
晶胞参数 b
10.6483
Å
晶胞参数 c
20.6102
Å
α 角
90.00
°
β 角
112.09
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Be3H42N13(ClO)3
Be
12.00 · 4.7%
H
168.00 · 65.6%
N
52.00 · 20.3%
Cl
12.00 · 4.7%
O
12.00 · 4.7%
能量与稳定性
凸包上方能量
0.0023
eV/atom
形成能
-0.8853
eV/atom
校正后总能量
-1,303.6892
eV
原始总能量
-1,295.2618
eV
电子结构
间接带隙
4.5220
eV
直接带隙
4.5338
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A3B3C3D13E42_0_spg14
分解产物
H7N2Cl H3N BeO
计算时间
2024-10-06 12:50:28
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: agm005231891).
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 agm005231891
data_agm005231891
_cell_length_a 11.61437
_cell_length_b 10.64834
_cell_length_c 20.61019
_cell_angle_alpha 90.00000
_cell_angle_beta 112.08510
_cell_angle_gamma 90.00000
_cell_volume 2361.91622
_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
Be1 Be 0.90310 0.99838 0.10574 1.00000
Be2 Be 0.90310 0.50162 0.60574 1.00000
Be3 Be 0.09690 0.00162 0.89426 1.00000
Be4 Be 0.09690 0.49838 0.39426 1.00000
Be5 Be 0.90921 0.78362 0.02266 1.00000
Be6 Be 0.90921 0.71638 0.52266 1.00000
Be7 Be 0.09079 0.21638 0.97734 1.00000
Be8 Be 0.09079 0.28362 0.47734 1.00000
Be9 Be 0.74818 0.99151 0.95977 1.00000
Be10 Be 0.74818 0.50849 0.45977 1.00000
Be11 Be 0.25182 0.00849 0.04023 1.00000
Be12 Be 0.25182 0.49151 0.54023 1.00000
H1 H 0.09172 0.07800 0.19667 1.00000
H2 H 0.09172 0.42200 0.69667 1.00000
H3 H 0.90828 0.92200 0.80333 1.00000
H4 H 0.90828 0.57800 0.30333 1.00000
H5 H 0.00318 0.19468 0.15161 1.00000
H6 H 0.00318 0.30532 0.65161 1.00000
H7 H 0.99682 0.80532 0.84839 1.00000
H8 H 0.99682 0.69468 0.34839 1.00000
H9 H 0.07710 0.10748 0.11518 1.00000
H10 H 0.07710 0.39252 0.61518 1.00000
H11 H 0.92290 0.89252 0.88482 1.00000
H12 H 0.92290 0.60748 0.38482 1.00000
H13 H 0.76774 0.05273 0.16557 1.00000
H14 H 0.76774 0.44727 0.66557 1.00000
H15 H 0.23226 0.94727 0.83443 1.00000
H16 H 0.23226 0.55273 0.33443 1.00000
H17 H 0.87061 0.95007 0.21223 1.00000
H18 H 0.87061 0.54993 0.71223 1.00000
H19 H 0.12939 0.04993 0.78777 1.00000
H20 H 0.12939 0.45007 0.28777 1.00000
H21 H 0.75316 0.90504 0.14094 1.00000
H22 H 0.75316 0.59496 0.64094 1.00000
H23 H 0.24684 0.09496 0.85906 1.00000
H24 H 0.24684 0.40504 0.35906 1.00000
H25 H 0.01203 0.66694 0.96036 1.00000
H26 H 0.01203 0.83306 0.46036 1.00000
H27 H 0.98797 0.33306 0.03964 1.00000
H28 H 0.98797 0.16694 0.53964 1.00000
H29 H 0.10342 0.67995 0.04475 1.00000
H30 H 0.10342 0.82005 0.54475 1.00000
H31 H 0.89658 0.32005 0.95525 1.00000
H32 H 0.89658 0.17995 0.45525 1.00000
H33 H 0.07997 0.80078 0.99112 1.00000
H34 H 0.07997 0.69922 0.49112 1.00000
H35 H 0.92003 0.19922 0.00888 1.00000
H36 H 0.92003 0.30078 0.50888 1.00000
H37 H 0.76721 0.68529 0.05972 1.00000
H38 H 0.76721 0.81471 0.55972 1.00000
H39 H 0.23279 0.31471 0.94028 1.00000
H40 H 0.23279 0.18529 0.44028 1.00000
H41 H 0.77285 0.60439 0.99413 1.00000
H42 H 0.77285 0.89561 0.49413 1.00000
H43 H 0.22715 0.39561 0.00587 1.00000
H44 H 0.22715 0.10439 0.50587 1.00000
H45 H 0.88415 0.58624 0.07257 1.00000
H46 H 0.88415 0.91376 0.57257 1.00000
H47 H 0.11585 0.41376 0.92743 1.00000
H48 H 0.11585 0.08624 0.42743 1.00000
H49 H 0.68433 0.05561 0.84196 1.00000
H50 H 0.68433 0.44439 0.34196 1.00000
H51 H 0.31567 0.94439 0.15804 1.00000
H52 H 0.31567 0.55561 0.65804 1.00000
H53 H 0.72113 0.18064 0.89347 1.00000
H54 H 0.72113 0.31936 0.39347 1.00000
H55 H 0.27887 0.81936 0.10653 1.00000
H56 H 0.27887 0.68064 0.60653 1.00000
H57 H 0.83333 0.09474 0.88824 1.00000
H58 H 0.83333 0.40526 0.38824 1.00000
H59 H 0.16667 0.90526 0.11176 1.00000
H60 H 0.16667 0.59474 0.61176 1.00000
H61 H 0.58538 0.90911 0.98632 1.00000
H62 H 0.58538 0.59089 0.48632 1.00000
H63 H 0.41462 0.09089 0.01368 1.00000
H64 H 0.41462 0.40911 0.51368 1.00000
H65 H 0.53897 0.04279 0.94197 1.00000
H66 H 0.53897 0.45721 0.44197 1.00000
H67 H 0.46103 0.95721 0.05803 1.00000
H68 H 0.46103 0.54279 0.55803 1.00000
H69 H 0.54007 0.91097 0.90058 1.00000
H70 H 0.54007 0.58903 0.40058 1.00000
H71 H 0.45993 0.08903 0.09942 1.00000
H72 H 0.45993 0.41097 0.59942 1.00000
H73 H 0.00249 0.81906 0.13788 1.00000
H74 H 0.00249 0.68094 0.63788 1.00000
H75 H 0.99751 0.18094 0.86212 1.00000
H76 H 0.99751 0.31906 0.36212 1.00000
H77 H 0.77517 0.81493 0.91159 1.00000
H78 H 0.77517 0.68507 0.41159 1.00000
H79 H 0.22483 0.18507 0.08841 1.00000
H80 H 0.22483 0.31493 0.58841 1.00000
H81 H 0.76773 0.13866 0.04096 1.00000
H82 H 0.76773 0.36134 0.54096 1.00000
H83 H 0.23227 0.86134 0.95904 1.00000
H84 H 0.23227 0.63866 0.45904 1.00000
H85 H 0.83690 0.23999 0.26154 1.00000
H86 H 0.83690 0.26001 0.76154 1.00000
H87 H 0.16310 0.76001 0.73846 1.00000
H88 H 0.16310 0.73999 0.23846 1.00000
H89 H 0.96269 0.27779 0.24746 1.00000
H90 H 0.96269 0.22221 0.74746 1.00000
H91 H 0.03731 0.72221 0.75254 1.00000
H92 H 0.03731 0.77779 0.25254 1.00000
H93 H 0.96008 0.14906 0.29243 1.00000
H94 H 0.96008 0.35094 0.79243 1.00000
H95 H 0.03992 0.85094 0.70757 1.00000
H96 H 0.03992 0.64906 0.20757 1.00000
H97 H 0.27548 0.34032 0.17525 1.00000
H98 H 0.27548 0.15968 0.67525 1.00000
H99 H 0.72452 0.65968 0.82475 1.00000
H100 H 0.72452 0.84032 0.32475 1.00000
H101 H 0.39304 0.24498 0.18305 1.00000
H102 H 0.39304 0.25502 0.68305 1.00000
H103 H 0.60696 0.75502 0.81695 1.00000
H104 H 0.60696 0.74498 0.31695 1.00000
H105 H 0.28061 0.19900 0.20811 1.00000
H106 H 0.28061 0.30100 0.70811 1.00000
H107 H 0.71939 0.80100 0.79189 1.00000
H108 H 0.71939 0.69900 0.29189 1.00000
H109 H 0.67200 0.26100 0.09600 1.00000
H110 H 0.67200 0.23900 0.59600 1.00000
H111 H 0.32800 0.73900 0.90400 1.00000
H112 H 0.32800 0.76100 0.40400 1.00000
H113 H 0.61739 0.28343 0.01058 1.00000
H114 H 0.61739 0.21657 0.51058 1.00000
H115 H 0.38261 0.71657 0.98942 1.00000
H116 H 0.38261 0.78343 0.48942 1.00000
H117 H 0.75290 0.34547 0.06129 1.00000
H118 H 0.75290 0.15453 0.56129 1.00000
H119 H 0.24710 0.65453 0.93871 1.00000
H120 H 0.24710 0.84547 0.43871 1.00000
H121 H 0.29104 0.62943 0.17321 1.00000
H122 H 0.29104 0.87057 0.67321 1.00000
H123 H 0.70896 0.37057 0.82679 1.00000
H124 H 0.70896 0.12943 0.32679 1.00000
H125 H 0.29597 0.54173 0.10746 1.00000
H126 H 0.29597 0.95827 0.60746 1.00000
H127 H 0.70403 0.45827 0.89254 1.00000
H128 H 0.70403 0.04173 0.39254 1.00000
H129 H 0.17508 0.53408 0.13281 1.00000
H130 H 0.17508 0.96592 0.63281 1.00000
H131 H 0.82492 0.46592 0.86719 1.00000
H132 H 0.82492 0.03408 0.36719 1.00000
H133 H 0.27484 0.10185 0.32590 1.00000
H134 H 0.27484 0.39815 0.82590 1.00000
H135 H 0.72516 0.89815 0.67410 1.00000
H136 H 0.72516 0.60185 0.17410 1.00000
H137 H 0.15652 0.00560 0.31295 1.00000
H138 H 0.15652 0.49440 0.81295 1.00000
H139 H 0.84348 0.99440 0.68705 1.00000
H140 H 0.84348 0.50560 0.18705 1.00000
H141 H 0.27131 0.96219 0.29016 1.00000
H142 H 0.27131 0.53781 0.79016 1.00000
H143 H 0.72869 0.03781 0.70984 1.00000
H144 H 0.72869 0.46219 0.20984 1.00000
H145 H 0.56934 0.58648 0.97767 1.00000
H146 H 0.56934 0.91352 0.47767 1.00000
H147 H 0.43066 0.41352 0.02233 1.00000
H148 H 0.43066 0.08648 0.52233 1.00000
H149 H 0.52068 0.46485 0.92521 1.00000
H150 H 0.52068 0.03515 0.42521 1.00000
H151 H 0.47932 0.53515 0.07479 1.00000
H152 H 0.47932 0.96485 0.57479 1.00000
H153 H 0.51819 0.60727 0.89325 1.00000
H154 H 0.51819 0.89273 0.39325 1.00000
H155 H 0.48181 0.39273 0.10675 1.00000
H156 H 0.48181 0.10727 0.60675 1.00000
H157 H 0.54281 0.94634 0.72320 1.00000
H158 H 0.54281 0.55366 0.22320 1.00000
H159 H 0.45719 0.05366 0.27680 1.00000
H160 H 0.45719 0.44634 0.77680 1.00000
H161 H 0.46643 0.99789 0.76977 1.00000
H162 H 0.46643 0.50211 0.26977 1.00000
H163 H 0.53357 0.00211 0.23023 1.00000
H164 H 0.53357 0.49789 0.73023 1.00000
H165 H 0.53774 0.09913 0.73515 1.00000
H166 H 0.53774 0.40087 0.23515 1.00000
H167 H 0.46226 0.90087 0.26485 1.00000
H168 H 0.46226 0.59913 0.76485 1.00000
N1 N 0.02752 0.10288 0.14733 1.00000
N2 N 0.02752 0.39712 0.64733 1.00000
N3 N 0.97248 0.89712 0.85267 1.00000
N4 N 0.97248 0.60288 0.35267 1.00000
N5 N 0.81803 0.97560 0.16146 1.00000
N6 N 0.81803 0.52440 0.66146 1.00000
N7 N 0.18197 0.02440 0.83854 1.00000
N8 N 0.18197 0.47560 0.33854 1.00000
N9 N 0.03543 0.72554 0.00316 1.00000
N10 N 0.03543 0.77446 0.50316 1.00000
N11 N 0.96457 0.27446 0.99684 1.00000
N12 N 0.96457 0.22554 0.49684 1.00000
N13 N 0.82873 0.65200 0.03820 1.00000
N14 N 0.82873 0.84800 0.53820 1.00000
N15 N 0.17127 0.34800 0.96180 1.00000
N16 N 0.17127 0.15200 0.46180 1.00000
N17 N 0.74628 0.08923 0.89018 1.00000
N18 N 0.74628 0.41077 0.39018 1.00000
N19 N 0.25372 0.91077 0.10982 1.00000
N20 N 0.25372 0.58923 0.60982 1.00000
N21 N 0.58921 0.96160 0.94512 1.00000
N22 N 0.58921 0.53840 0.44512 1.00000
N23 N 0.41079 0.03840 0.05488 1.00000
N24 N 0.41079 0.46160 0.55488 1.00000
N25 N 0.93236 0.24110 0.28420 1.00000
N26 N 0.93236 0.25890 0.78420 1.00000
N27 N 0.06764 0.75890 0.71580 1.00000
N28 N 0.06764 0.74110 0.21580 1.00000
N29 N 0.29883 0.24914 0.17072 1.00000
N30 N 0.29883 0.25086 0.67072 1.00000
N31 N 0.70117 0.75086 0.82928 1.00000
N32 N 0.70117 0.74914 0.32928 1.00000
N33 N 0.69751 0.26785 0.05341 1.00000
N34 N 0.69751 0.23215 0.55341 1.00000
N35 N 0.30249 0.73215 0.94659 1.00000
N36 N 0.30249 0.76785 0.44659 1.00000
N37 N 0.23844 0.59344 0.12494 1.00000
N38 N 0.23844 0.90656 0.62494 1.00000
N39 N 0.76156 0.40656 0.87506 1.00000
N40 N 0.76156 0.09344 0.37506 1.00000
N41 N 0.21767 0.03783 0.29134 1.00000
N42 N 0.21767 0.46217 0.79134 1.00000
N43 N 0.78233 0.96217 0.70866 1.00000
N44 N 0.78233 0.53783 0.20866 1.00000
N45 N 0.57000 0.54725 0.93232 1.00000
N46 N 0.57000 0.95275 0.43232 1.00000
N47 N 0.43000 0.45275 0.06768 1.00000
N48 N 0.43000 0.04725 0.56768 1.00000
N49 N 0.54427 0.01332 0.75895 1.00000
N50 N 0.54427 0.48668 0.25895 1.00000
N51 N 0.45573 0.98668 0.24105 1.00000
N52 N 0.45573 0.51332 0.74105 1.00000
Cl1 Cl 0.40952 0.25654 0.41799 1.00000
Cl2 Cl 0.40952 0.24346 0.91799 1.00000
Cl3 Cl 0.59048 0.74346 0.58201 1.00000
Cl4 Cl 0.59048 0.75654 0.08201 1.00000
Cl5 Cl 0.00768 0.42536 0.15537 1.00000
Cl6 Cl 0.00768 0.07464 0.65537 1.00000
Cl7 Cl 0.99232 0.57464 0.84463 1.00000
Cl8 Cl 0.99232 0.92536 0.34463 1.00000
Cl9 Cl 0.38569 0.78484 0.80676 1.00000
Cl10 Cl 0.38569 0.71516 0.30676 1.00000
Cl11 Cl 0.61431 0.21516 0.19324 1.00000
Cl12 Cl 0.61431 0.28484 0.69324 1.00000
O1 O 0.96053 0.86783 0.09262 1.00000
O2 O 0.96053 0.63217 0.59262 1.00000
O3 O 0.03947 0.13217 0.90738 1.00000
O4 O 0.03947 0.36783 0.40738 1.00000
O5 O 0.81803 0.86255 0.95695 1.00000
O6 O 0.81803 0.63745 0.45695 1.00000
O7 O 0.18197 0.13745 0.04305 1.00000
O8 O 0.18197 0.36255 0.54305 1.00000
O9 O 0.81373 0.06103 0.03356 1.00000
O10 O 0.81373 0.43897 0.53356 1.00000
O11 O 0.18627 0.93897 0.96644 1.00000
O12 O 0.18627 0.56103 0.46644 1.00000
