Mg3H43C12O12F
Alexandria ALEXAlex-ID: agm005269360 · 空间群: P2_1/c (#14)
基础信息
化学式
Mg3H43C12O12F
Alex-ID
agm005269360
元素数
5
位点数
284
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,700.47
ų
晶胞参数 a
10.9605
Å
晶胞参数 b
12.0955
Å
晶胞参数 c
20.5989
Å
α 角
90.00
°
β 角
98.56
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Mg3H43C12O12F
Mg
12.00 · 4.2%
H
172.00 · 60.6%
C
48.00 · 16.9%
O
48.00 · 16.9%
F
4.00 · 1.4%
能量与稳定性
凸包上方能量
0.1547
eV/atom
形成能
-0.8599
eV/atom
校正后总能量
-1,506.9912
eV
原始总能量
-1,473.2813
eV
电子结构
间接带隙
4.5508
eV
直接带隙
4.5645
eV
费米能级态密度
0.0000
总磁矩
0.7576
μB
其他信息
原型 ID
AB3C12D12E43_0_spg14
分解产物
Mg(HO)2 MgHOF H4C H2O C
计算时间
2024-10-06 14:56:06
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: agm005269360).
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 agm005269360
data_agm005269360
_cell_length_a 10.96048
_cell_length_b 12.09554
_cell_length_c 20.59895
_cell_angle_alpha 90.00000
_cell_angle_beta 98.55584
_cell_angle_gamma 90.00000
_cell_volume 2700.47239
_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
Mg1 Mg 0.36824 0.00107 0.53708 1.00000
Mg2 Mg 0.63176 0.50107 0.96292 1.00000
Mg3 Mg 0.63176 0.99893 0.46292 1.00000
Mg4 Mg 0.36824 0.49893 0.03708 1.00000
Mg5 Mg 0.60330 0.15337 0.58665 1.00000
Mg6 Mg 0.39670 0.65337 0.91335 1.00000
Mg7 Mg 0.39670 0.84663 0.41335 1.00000
Mg8 Mg 0.60330 0.34663 0.08665 1.00000
Mg9 Mg 0.62004 0.88975 0.60398 1.00000
Mg10 Mg 0.37996 0.38975 0.89602 1.00000
Mg11 Mg 0.37996 0.11025 0.39602 1.00000
Mg12 Mg 0.62004 0.61025 0.10398 1.00000
H1 H 0.09989 0.87309 0.56613 1.00000
H2 H 0.90011 0.37309 0.93387 1.00000
H3 H 0.90011 0.12691 0.43387 1.00000
H4 H 0.09989 0.62691 0.06613 1.00000
H5 H 0.17160 0.76037 0.61344 1.00000
H6 H 0.82840 0.26037 0.88656 1.00000
H7 H 0.82840 0.23963 0.38656 1.00000
H8 H 0.17160 0.73963 0.11344 1.00000
H9 H 0.18678 0.89801 0.64480 1.00000
H10 H 0.81322 0.39801 0.85520 1.00000
H11 H 0.81322 0.10199 0.35520 1.00000
H12 H 0.18678 0.60199 0.14480 1.00000
H13 H 0.16918 0.09895 0.62571 1.00000
H14 H 0.83082 0.59895 0.87429 1.00000
H15 H 0.83082 0.90105 0.37429 1.00000
H16 H 0.16918 0.40105 0.12571 1.00000
H17 H 0.15516 0.23910 0.59943 1.00000
H18 H 0.84484 0.73910 0.90057 1.00000
H19 H 0.84484 0.76090 0.40057 1.00000
H20 H 0.15516 0.26090 0.09943 1.00000
H21 H 0.08164 0.13234 0.54833 1.00000
H22 H 0.91836 0.63234 0.95167 1.00000
H23 H 0.91836 0.86766 0.45167 1.00000
H24 H 0.08164 0.36766 0.04833 1.00000
H25 H 0.40559 0.95930 0.69155 1.00000
H26 H 0.59441 0.45930 0.80845 1.00000
H27 H 0.59441 0.04070 0.30845 1.00000
H28 H 0.40559 0.54070 0.19155 1.00000
H29 H 0.54157 0.03544 0.72130 1.00000
H30 H 0.45843 0.53544 0.77870 1.00000
H31 H 0.45843 0.96456 0.27870 1.00000
H32 H 0.54157 0.46456 0.22130 1.00000
H33 H 0.40665 0.10667 0.68432 1.00000
H34 H 0.59335 0.60667 0.81568 1.00000
H35 H 0.59335 0.89333 0.31568 1.00000
H36 H 0.40665 0.39333 0.18432 1.00000
H37 H 0.88127 0.96400 0.60719 1.00000
H38 H 0.11873 0.46400 0.89281 1.00000
H39 H 0.11873 0.03600 0.39281 1.00000
H40 H 0.88127 0.53600 0.10719 1.00000
H41 H 0.87721 0.01047 0.52500 1.00000
H42 H 0.12279 0.51047 0.97500 1.00000
H43 H 0.12279 0.98953 0.47500 1.00000
H44 H 0.87721 0.48953 0.02500 1.00000
H45 H 0.87166 0.10793 0.58921 1.00000
H46 H 0.12834 0.60793 0.91079 1.00000
H47 H 0.12834 0.89207 0.41079 1.00000
H48 H 0.87166 0.39207 0.08921 1.00000
H49 H 0.41107 0.37679 0.52322 1.00000
H50 H 0.58893 0.87679 0.97678 1.00000
H51 H 0.58893 0.62321 0.47678 1.00000
H52 H 0.41107 0.12321 0.02322 1.00000
H53 H 0.37594 0.41629 0.60257 1.00000
H54 H 0.62406 0.91629 0.89743 1.00000
H55 H 0.62406 0.58371 0.39743 1.00000
H56 H 0.37594 0.08371 0.10257 1.00000
H57 H 0.53182 0.41582 0.58674 1.00000
H58 H 0.46818 0.91582 0.91326 1.00000
H59 H 0.46818 0.58418 0.41326 1.00000
H60 H 0.53182 0.08418 0.08674 1.00000
H61 H 0.87519 0.30564 0.56009 1.00000
H62 H 0.12481 0.80564 0.93991 1.00000
H63 H 0.12481 0.69436 0.43991 1.00000
H64 H 0.87519 0.19436 0.06009 1.00000
H65 H 0.78775 0.39680 0.50215 1.00000
H66 H 0.21225 0.89680 0.99785 1.00000
H67 H 0.21225 0.60320 0.49785 1.00000
H68 H 0.78775 0.10320 0.00215 1.00000
H69 H 0.75992 0.39260 0.58550 1.00000
H70 H 0.24008 0.89260 0.91450 1.00000
H71 H 0.24008 0.60740 0.41450 1.00000
H72 H 0.75992 0.10740 0.08550 1.00000
H73 H 0.66417 0.26121 0.76056 1.00000
H74 H 0.33583 0.76121 0.73944 1.00000
H75 H 0.33583 0.73879 0.23944 1.00000
H76 H 0.66417 0.23879 0.26056 1.00000
H77 H 0.78341 0.33376 0.72747 1.00000
H78 H 0.21659 0.83376 0.77253 1.00000
H79 H 0.21659 0.66624 0.27253 1.00000
H80 H 0.78341 0.16624 0.22747 1.00000
H81 H 0.62611 0.34375 0.68902 1.00000
H82 H 0.37389 0.84375 0.81098 1.00000
H83 H 0.37389 0.65625 0.31098 1.00000
H84 H 0.62611 0.15625 0.18902 1.00000
H85 H 0.80290 0.66967 0.63385 1.00000
H86 H 0.19710 0.16967 0.86615 1.00000
H87 H 0.19710 0.33033 0.36615 1.00000
H88 H 0.80290 0.83033 0.13385 1.00000
H89 H 0.83473 0.63576 0.55377 1.00000
H90 H 0.16527 0.13576 0.94623 1.00000
H91 H 0.16527 0.36424 0.44623 1.00000
H92 H 0.83473 0.86424 0.05377 1.00000
H93 H 0.91019 0.75108 0.59736 1.00000
H94 H 0.08981 0.25108 0.90264 1.00000
H95 H 0.08981 0.24892 0.40264 1.00000
H96 H 0.91019 0.74892 0.09736 1.00000
H97 H 0.56829 0.62745 0.66029 1.00000
H98 H 0.43171 0.12745 0.83971 1.00000
H99 H 0.43171 0.37255 0.33971 1.00000
H100 H 0.56829 0.87255 0.16029 1.00000
H101 H 0.40515 0.62440 0.63448 1.00000
H102 H 0.59485 0.12440 0.86552 1.00000
H103 H 0.59485 0.37560 0.36552 1.00000
H104 H 0.40515 0.87560 0.13448 1.00000
H105 H 0.50790 0.63584 0.57480 1.00000
H106 H 0.49210 0.13584 0.92520 1.00000
H107 H 0.49210 0.36416 0.42520 1.00000
H108 H 0.50790 0.86416 0.07480 1.00000
H109 H 0.79400 0.75146 0.75348 1.00000
H110 H 0.20600 0.25146 0.74652 1.00000
H111 H 0.20600 0.24854 0.24652 1.00000
H112 H 0.79400 0.74854 0.25348 1.00000
H113 H 0.72528 0.86191 0.79333 1.00000
H114 H 0.27472 0.36191 0.70667 1.00000
H115 H 0.27472 0.13809 0.20667 1.00000
H116 H 0.72528 0.63809 0.29333 1.00000
H117 H 0.63011 0.77266 0.73868 1.00000
H118 H 0.36989 0.27266 0.76132 1.00000
H119 H 0.36989 0.22734 0.26132 1.00000
H120 H 0.63011 0.72734 0.23868 1.00000
H121 H 0.98893 0.12670 0.70189 1.00000
H122 H 0.01107 0.62670 0.79811 1.00000
H123 H 0.01107 0.87330 0.29811 1.00000
H124 H 0.98893 0.37330 0.20189 1.00000
H125 H 0.02061 0.08959 0.78650 1.00000
H126 H 0.97939 0.58959 0.71350 1.00000
H127 H 0.97939 0.91041 0.21350 1.00000
H128 H 0.02061 0.41041 0.28650 1.00000
H129 H 0.00916 0.98507 0.72498 1.00000
H130 H 0.99084 0.48507 0.77502 1.00000
H131 H 0.99084 0.01493 0.27502 1.00000
H132 H 0.00916 0.51493 0.22498 1.00000
H133 H 0.98488 0.03661 0.91287 1.00000
H134 H 0.01512 0.53661 0.58713 1.00000
H135 H 0.01512 0.96339 0.08713 1.00000
H136 H 0.98488 0.46339 0.41287 1.00000
H137 H 0.87569 0.94811 0.94267 1.00000
H138 H 0.12431 0.44811 0.55733 1.00000
H139 H 0.12431 0.05189 0.05733 1.00000
H140 H 0.87569 0.55189 0.44267 1.00000
H141 H 0.93300 0.91435 0.86843 1.00000
H142 H 0.06700 0.41435 0.63157 1.00000
H143 H 0.06700 0.08565 0.13157 1.00000
H144 H 0.93300 0.58565 0.36843 1.00000
H145 H 0.37891 0.21666 0.58235 1.00000
H146 H 0.62109 0.71666 0.91765 1.00000
H147 H 0.62109 0.78334 0.41765 1.00000
H148 H 0.37891 0.28334 0.08235 1.00000
H149 H 0.70507 0.21588 0.48701 1.00000
H150 H 0.29493 0.71588 0.01299 1.00000
H151 H 0.29493 0.78412 0.51299 1.00000
H152 H 0.70507 0.28412 0.98701 1.00000
H153 H 0.76868 0.13662 0.70168 1.00000
H154 H 0.23132 0.63662 0.79832 1.00000
H155 H 0.23132 0.86338 0.29832 1.00000
H156 H 0.76868 0.36338 0.20168 1.00000
H157 H 0.73362 0.80274 0.51398 1.00000
H158 H 0.26638 0.30274 0.98602 1.00000
H159 H 0.26638 0.19726 0.48602 1.00000
H160 H 0.73362 0.69726 0.01398 1.00000
H161 H 0.40541 0.80808 0.60883 1.00000
H162 H 0.59459 0.30808 0.89117 1.00000
H163 H 0.59459 0.19192 0.39117 1.00000
H164 H 0.40541 0.69192 0.10883 1.00000
H165 H 0.78283 0.95741 0.71244 1.00000
H166 H 0.21717 0.45741 0.78756 1.00000
H167 H 0.21717 0.04259 0.28756 1.00000
H168 H 0.78283 0.54259 0.21244 1.00000
H169 H 0.81662 0.04997 0.81573 1.00000
H170 H 0.18338 0.54997 0.68427 1.00000
H171 H 0.18338 0.95003 0.18427 1.00000
H172 H 0.81662 0.45003 0.31573 1.00000
C1 C 0.18329 0.84760 0.59981 1.00000
C2 C 0.81671 0.34760 0.90019 1.00000
C3 C 0.81671 0.15240 0.40019 1.00000
C4 C 0.18329 0.65240 0.09981 1.00000
C5 C 0.16596 0.15348 0.58251 1.00000
C6 C 0.83404 0.65348 0.91749 1.00000
C7 C 0.83404 0.84652 0.41749 1.00000
C8 C 0.16596 0.34652 0.08251 1.00000
C9 C 0.46206 0.03114 0.68171 1.00000
C10 C 0.53794 0.53114 0.81829 1.00000
C11 C 0.53794 0.96886 0.31829 1.00000
C12 C 0.46206 0.46886 0.18171 1.00000
C13 C 0.83966 0.02559 0.57107 1.00000
C14 C 0.16034 0.52559 0.92893 1.00000
C15 C 0.16034 0.97441 0.42893 1.00000
C16 C 0.83966 0.47441 0.07107 1.00000
C17 C 0.44269 0.37305 0.57651 1.00000
C18 C 0.55731 0.87305 0.92349 1.00000
C19 C 0.55731 0.62695 0.42349 1.00000
C20 C 0.44269 0.12695 0.07651 1.00000
C21 C 0.78330 0.34245 0.54462 1.00000
C22 C 0.21670 0.84245 0.95538 1.00000
C23 C 0.21670 0.65755 0.45538 1.00000
C24 C 0.78330 0.15755 0.04462 1.00000
C25 C 0.69602 0.28794 0.71478 1.00000
C26 C 0.30398 0.78794 0.78522 1.00000
C27 C 0.30398 0.71206 0.28522 1.00000
C28 C 0.69602 0.21206 0.21478 1.00000
C29 C 0.82276 0.70466 0.58735 1.00000
C30 C 0.17724 0.20466 0.91265 1.00000
C31 C 0.17724 0.29534 0.41265 1.00000
C32 C 0.82276 0.79534 0.08735 1.00000
C33 C 0.49259 0.66036 0.62446 1.00000
C34 C 0.50741 0.16036 0.87554 1.00000
C35 C 0.50741 0.33964 0.37554 1.00000
C36 C 0.49259 0.83964 0.12446 1.00000
C37 C 0.72006 0.81425 0.74747 1.00000
C38 C 0.27994 0.31425 0.75253 1.00000
C39 C 0.27994 0.18575 0.25253 1.00000
C40 C 0.72006 0.68575 0.24747 1.00000
C41 C 0.96949 0.06459 0.73837 1.00000
C42 C 0.03051 0.56459 0.76163 1.00000
C43 C 0.03051 0.93541 0.26163 1.00000
C44 C 0.96949 0.43541 0.23837 1.00000
C45 C 0.90359 0.98321 0.89778 1.00000
C46 C 0.09641 0.48321 0.60222 1.00000
C47 C 0.09641 0.01679 0.10222 1.00000
C48 C 0.90359 0.51679 0.39778 1.00000
O1 O 0.29169 0.86159 0.57028 1.00000
O2 O 0.70831 0.36159 0.92972 1.00000
O3 O 0.70831 0.13841 0.42972 1.00000
O4 O 0.29169 0.63841 0.07028 1.00000
O5 O 0.27345 0.14242 0.55210 1.00000
O6 O 0.72655 0.64242 0.94790 1.00000
O7 O 0.72655 0.85758 0.44790 1.00000
O8 O 0.27345 0.35758 0.05210 1.00000
O9 O 0.50218 0.02144 0.61900 1.00000
O10 O 0.49782 0.52144 0.88100 1.00000
O11 O 0.49782 0.97856 0.38100 1.00000
O12 O 0.50218 0.47856 0.11900 1.00000
O13 O 0.70828 0.01904 0.56140 1.00000
O14 O 0.29172 0.51904 0.93860 1.00000
O15 O 0.29172 0.98096 0.43860 1.00000
O16 O 0.70828 0.48096 0.06140 1.00000
O17 O 0.45908 0.26089 0.59852 1.00000
O18 O 0.54092 0.76089 0.90148 1.00000
O19 O 0.54092 0.73911 0.40148 1.00000
O20 O 0.45908 0.23911 0.09852 1.00000
O21 O 0.69060 0.26011 0.52874 1.00000
O22 O 0.30940 0.76011 0.97126 1.00000
O23 O 0.30940 0.73989 0.47126 1.00000
O24 O 0.69060 0.23989 0.02874 1.00000
O25 O 0.71165 0.19571 0.67342 1.00000
O26 O 0.28835 0.69571 0.82658 1.00000
O27 O 0.28835 0.80429 0.32658 1.00000
O28 O 0.71165 0.30429 0.17342 1.00000
O29 O 0.72222 0.77309 0.56040 1.00000
O30 O 0.27778 0.27309 0.93960 1.00000
O31 O 0.27778 0.22691 0.43960 1.00000
O32 O 0.72222 0.72691 0.06040 1.00000
O33 O 0.49076 0.77842 0.63100 1.00000
O34 O 0.50924 0.27842 0.86900 1.00000
O35 O 0.50924 0.22158 0.36900 1.00000
O36 O 0.49076 0.72158 0.13100 1.00000
O37 O 0.73182 0.88643 0.69366 1.00000
O38 O 0.26818 0.38643 0.80634 1.00000
O39 O 0.26818 0.11357 0.30634 1.00000
O40 O 0.73182 0.61357 0.19366 1.00000
O41 O 0.84137 0.05521 0.74085 1.00000
O42 O 0.15863 0.55521 0.75915 1.00000
O43 O 0.15863 0.94479 0.25915 1.00000
O44 O 0.84137 0.44479 0.24085 1.00000
O45 O 0.80297 0.04293 0.86338 1.00000
O46 O 0.19703 0.54293 0.63662 1.00000
O47 O 0.19703 0.95707 0.13662 1.00000
O48 O 0.80297 0.45707 0.36338 1.00000
F1 F 0.50684 0.89454 0.50708 1.00000
F2 F 0.49316 0.39454 0.99292 1.00000
F3 F 0.49316 0.10546 0.49292 1.00000
F4 F 0.50684 0.60546 0.00708 1.00000
