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Sr8Li2B22H2O43

Alexandria ALEX

Alex-ID: agm005239672 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Sr8Li2B22H2O43
Alex-ID
agm005239672
元素数
5
位点数
77
空间群
P-1 (#2)
晶系
triclinic
体积
827.63
ų
晶胞参数 a
6.5473
Å
晶胞参数 b
8.5798
Å
晶胞参数 c
15.0508
Å
α 角
101.04
°
β 角
93.94
°
γ 角
90.57
°

组成

元素组成（原子分数）
组成信息
化学式
Sr8Li2B22H2O43
Sr
8.00 · 10.4%
Li
2.00 · 2.6%
B
22.00 · 28.6%
H
2.00 · 2.6%
O
43.00 · 55.8%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-2.9932
eV/atom
校正后总能量
-614.4070
eV
原始总能量
-584.2086
eV

电子结构

间接带隙
4.2649
eV
直接带隙
4.2732
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C8D22E43_0_spg2

分解产物

Sr2B5HO10 Sr(BO2)2 LiBO2 Li3B7O12

计算时间

2023-01-21 14:38:27.075719

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: agm005239672).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005239672
data_agm005239672
_cell_length_a     6.54732
_cell_length_b     8.57977
_cell_length_c     15.05085
_cell_angle_alpha  101.03890
_cell_angle_beta   93.94154
_cell_angle_gamma  90.57478
_cell_volume       827.63500
_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
  Sr1 Sr 0.88160 0.92559 0.77730 1.00000
  Sr2 Sr 0.11840 0.07441 0.22270 1.00000
  Sr3 Sr 0.48932 0.62018 0.89478 1.00000
  Sr4 Sr 0.51068 0.37982 0.10522 1.00000
  Sr5 Sr 0.95831 0.39959 0.73408 1.00000
  Sr6 Sr 0.04169 0.60041 0.26592 1.00000
  Sr7 Sr 0.35497 0.02781 0.61808 1.00000
  Sr8 Sr 0.64503 0.97219 0.38192 1.00000
  Li1 Li 0.35137 0.68437 0.47379 1.00000
  Li2 Li 0.64863 0.31563 0.52621 1.00000
  B1 B 0.47026 0.27538 0.82004 1.00000
  B2 B 0.52974 0.72462 0.17996 1.00000
  B3 B 0.23515 0.34711 0.54121 1.00000
  B4 B 0.76485 0.65289 0.45879 1.00000
  B5 B 0.67609 0.64598 0.62015 1.00000
  B6 B 0.32391 0.35402 0.37985 1.00000
  B7 B 0.79192 0.29257 0.93561 1.00000
  B8 B 0.20808 0.70743 0.06439 1.00000
  B9 B 0.03825 0.68086 0.57769 1.00000
  B10 B 0.96175 0.31914 0.42231 1.00000
  B11 B 0.36067 0.73348 0.69515 1.00000
  B12 B 0.63933 0.26652 0.30485 1.00000
  B13 B 0.94144 0.68281 0.93907 1.00000
  B14 B 0.05856 0.31719 0.06093 1.00000
  B15 B 0.15763 0.23044 0.89665 1.00000
  B16 B 0.84237 0.76956 0.10335 1.00000
  B17 B 0.46272 0.44907 0.69027 1.00000
  B18 B 0.53728 0.55093 0.30973 1.00000
  B19 B 0.36765 0.99110 0.82475 1.00000
  B20 B 0.63235 0.00890 0.17525 1.00000
  B21 B 0.87901 0.06723 0.57391 1.00000
  B22 B 0.12099 0.93277 0.42609 1.00000
  H1 H 0.56611 0.98586 0.93727 1.00000
  H2 H 0.43389 0.01414 0.06273 1.00000
  O1 O 0.88288 0.65427 0.85040 1.00000
  O2 O 0.11712 0.34573 0.14960 1.00000
  O3 O 0.92855 0.24469 0.87165 1.00000
  O4 O 0.07145 0.75531 0.12835 1.00000
  O5 O 0.57140 0.77262 0.67644 1.00000
  O6 O 0.42860 0.22738 0.32356 1.00000
  O7 O 0.97146 0.09083 0.65973 1.00000
  O8 O 0.02854 0.90917 0.34027 1.00000
  O9 O 0.55763 0.36940 0.75993 1.00000
  O10 O 0.44237 0.63060 0.24007 1.00000
  O11 O 0.62765 0.65233 0.52217 1.00000
  O12 O 0.37235 0.34767 0.47783 1.00000
  O13 O 0.90232 0.67668 0.64211 1.00000
  O14 O 0.09768 0.32332 0.35789 1.00000
  O15 O 0.26134 0.32425 0.84040 1.00000
  O16 O 0.73866 0.67575 0.15960 1.00000
  O17 O 0.27077 0.86725 0.75139 1.00000
  O18 O 0.72923 0.13275 0.24861 1.00000
  O19 O 0.62916 0.48678 0.63625 1.00000
  O20 O 0.37084 0.51322 0.36375 1.00000
  O21 O 0.59305 0.32518 0.91510 1.00000
  O22 O 0.40695 0.67482 0.08490 1.00000
  O23 O 0.02487 0.34254 0.51571 1.00000
  O24 O 0.97513 0.65746 0.48429 1.00000
  O25 O 0.29571 0.33931 0.62965 1.00000
  O26 O 0.70429 0.66069 0.37035 1.00000
  O27 O 0.68085 0.10190 0.55145 1.00000
  O28 O 0.31915 0.89810 0.44855 1.00000
  O29 O 0.20320 0.06300 0.87792 1.00000
  O30 O 0.79680 0.93700 0.12208 1.00000
  O31 O 0.24207 0.70812 0.59892 1.00000
  O32 O 0.75793 0.29188 0.40108 1.00000
  O33 O 0.84839 0.31076 0.02858 1.00000
  O34 O 0.15161 0.68924 0.97142 1.00000
  O35 O 0.35028 0.58876 0.73184 1.00000
  O36 O 0.64972 0.41124 0.26816 1.00000
  O37 O 0.80032 0.70175 0.00471 1.00000
  O38 O 0.19968 0.29825 0.99529 1.00000
  O39 O 0.48704 0.10637 0.78592 1.00000
  O40 O 0.51296 0.89363 0.21408 1.00000
  O41 O 0.52150 0.91081 0.88212 1.00000
  O42 O 0.47850 0.08919 0.11788 1.00000
  O43 O 0.00000 0.00000 0.50000 1.00000
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