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Li4Ca2B16(H2O5)7

Alexandria ALEX

Alex-ID: agm005286567 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Li4Ca2B16(H2O5)7
Alex-ID
agm005286567
元素数
5
位点数
142
空间群
C2/c (#15)
晶系
monoclinic
体积
1,384.03
ų
晶胞参数 a
10.6584
Å
晶胞参数 b
10.6584
Å
晶胞参数 c
20.1746
Å
α 角
86.10
°
β 角
86.10
°
γ 角
37.26
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Ca2B16(H2O5)7
Li
8.00 · 5.6%
Ca
4.00 · 2.8%
B
32.00 · 22.5%
H
28.00 · 19.7%
O
70.00 · 49.3%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-2.4625
eV/atom
校正后总能量
-1,024.4526
eV
原始总能量
-975.2923
eV

电子结构

间接带隙
5.1562
eV
直接带隙
5.1674
eV
费米能级态密度
0.0000
总磁矩
0.0005
μB

其他信息

原型 ID

A2B4C14D16E35_0_spg15

分解产物

Ca2B8H2O15 CaB3H3O7 Li3B5(HO5)2 B(HO)3

计算时间

2023-04-29 11:17:01.378902

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: agm005286567).

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 agm005286567
data_agm005286567
_cell_length_a     10.65835
_cell_length_b     10.65835
_cell_length_c     20.17462
_cell_angle_alpha  86.10084
_cell_angle_beta   86.10084
_cell_angle_gamma  37.26164
_cell_volume       1384.03420
_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
  Li1 Li 0.09817 0.26630 0.27117 1.00000
  Li2 Li 0.73370 0.90183 0.22883 1.00000
  Li3 Li 0.90183 0.73370 0.72883 1.00000
  Li4 Li 0.26630 0.09817 0.77117 1.00000
  Li5 Li 0.51370 0.39937 0.33923 1.00000
  Li6 Li 0.60063 0.48630 0.16077 1.00000
  Li7 Li 0.48630 0.60063 0.66077 1.00000
  Li8 Li 0.39937 0.51370 0.83923 1.00000
  Ca1 Ca 0.38149 0.15148 0.09292 1.00000
  Ca2 Ca 0.84852 0.61851 0.40708 1.00000
  Ca3 Ca 0.61851 0.84852 0.90708 1.00000
  Ca4 Ca 0.15148 0.38149 0.59292 1.00000
  B1 B 0.11743 0.45811 0.19542 1.00000
  B2 B 0.54189 0.88257 0.30458 1.00000
  B3 B 0.88257 0.54189 0.80458 1.00000
  B4 B 0.45811 0.11743 0.69542 1.00000
  B5 B 0.20764 0.45196 0.30702 1.00000
  B6 B 0.54804 0.79236 0.19298 1.00000
  B7 B 0.79236 0.54804 0.69298 1.00000
  B8 B 0.45196 0.20764 0.80702 1.00000
  B9 B 0.43628 0.34372 0.20906 1.00000
  B10 B 0.65628 0.56372 0.29094 1.00000
  B11 B 0.56372 0.65628 0.79094 1.00000
  B12 B 0.34372 0.43628 0.70906 1.00000
  B13 B 0.93048 0.71030 0.09732 1.00000
  B14 B 0.28970 0.06952 0.40268 1.00000
  B15 B 0.06952 0.28970 0.90268 1.00000
  B16 B 0.71030 0.93048 0.59732 1.00000
  B17 B 0.73197 0.97167 0.00462 1.00000
  B18 B 0.02833 0.26803 0.49538 1.00000
  B19 B 0.26803 0.02833 0.99538 1.00000
  B20 B 0.97167 0.73197 0.50462 1.00000
  B21 B 0.05581 0.59822 0.98264 1.00000
  B22 B 0.40178 0.94419 0.51736 1.00000
  B23 B 0.94419 0.40178 0.01736 1.00000
  B24 B 0.59822 0.05581 0.48264 1.00000
  B25 B 0.27222 0.43091 0.43223 1.00000
  B26 B 0.56909 0.72778 0.06777 1.00000
  B27 B 0.72778 0.56909 0.56777 1.00000
  B28 B 0.43091 0.27222 0.93223 1.00000
  B29 B 0.70667 0.20838 0.95294 1.00000
  B30 B 0.79162 0.29333 0.54706 1.00000
  B31 B 0.29333 0.79162 0.04706 1.00000
  B32 B 0.20838 0.70667 0.45294 1.00000
  H1 H 0.92778 0.15624 0.96216 1.00000
  H2 H 0.84376 0.07222 0.53784 1.00000
  H3 H 0.07222 0.84376 0.03784 1.00000
  H4 H 0.15624 0.92778 0.46216 1.00000
  H5 H 0.97481 0.42019 0.15140 1.00000
  H6 H 0.57981 0.02519 0.34860 1.00000
  H7 H 0.02519 0.57981 0.84860 1.00000
  H8 H 0.42019 0.97481 0.65140 1.00000
  H9 H 0.32674 0.55979 0.13625 1.00000
  H10 H 0.44021 0.67326 0.36375 1.00000
  H11 H 0.67326 0.44021 0.86375 1.00000
  H12 H 0.55979 0.32674 0.63625 1.00000
  H13 H 0.73657 0.13253 0.17736 1.00000
  H14 H 0.86747 0.26343 0.32264 1.00000
  H15 H 0.26343 0.86747 0.82264 1.00000
  H16 H 0.13253 0.73657 0.67736 1.00000
  H17 H 0.85964 0.03724 0.38708 1.00000
  H18 H 0.96276 0.14036 0.11292 1.00000
  H19 H 0.14036 0.96276 0.61292 1.00000
  H20 H 0.03724 0.85964 0.88708 1.00000
  H21 H 0.91875 0.02044 0.31134 1.00000
  H22 H 0.97956 0.08125 0.18866 1.00000
  H23 H 0.08125 0.97956 0.68866 1.00000
  H24 H 0.02044 0.91875 0.81134 1.00000
  H25 H 0.19910 0.74837 0.22449 1.00000
  H26 H 0.25163 0.80090 0.27551 1.00000
  H27 H 0.80090 0.25163 0.77551 1.00000
  H28 H 0.74837 0.19910 0.72449 1.00000
  O1 O 0.32284 0.33875 0.17530 1.00000
  O2 O 0.66125 0.67716 0.32470 1.00000
  O3 O 0.67716 0.66125 0.82470 1.00000
  O4 O 0.33875 0.32284 0.67530 1.00000
  O5 O 0.08424 0.48011 0.26812 1.00000
  O6 O 0.51989 0.91576 0.23188 1.00000
  O7 O 0.91576 0.51989 0.73188 1.00000
  O8 O 0.48011 0.08424 0.76812 1.00000
  O9 O 0.36847 0.39721 0.28144 1.00000
  O10 O 0.60279 0.63153 0.21856 1.00000
  O11 O 0.63153 0.60279 0.71856 1.00000
  O12 O 0.39721 0.36847 0.78144 1.00000
  O13 O 0.08766 0.55193 0.05162 1.00000
  O14 O 0.44807 0.91234 0.44838 1.00000
  O15 O 0.91234 0.44807 0.94838 1.00000
  O16 O 0.55193 0.08766 0.55162 1.00000
  O17 O 0.75440 0.91028 0.07540 1.00000
  O18 O 0.08972 0.24560 0.42460 1.00000
  O19 O 0.24560 0.08972 0.92460 1.00000
  O20 O 0.91028 0.75440 0.57540 1.00000
  O21 O 0.85941 0.78831 0.96224 1.00000
  O22 O 0.21169 0.14059 0.53776 1.00000
  O23 O 0.14059 0.21169 0.03776 1.00000
  O24 O 0.78831 0.85941 0.46224 1.00000
  O25 O 0.20401 0.46498 0.93558 1.00000
  O26 O 0.53502 0.79599 0.56442 1.00000
  O27 O 0.79599 0.53502 0.06442 1.00000
  O28 O 0.46498 0.20401 0.43558 1.00000
  O29 O 0.51331 0.13600 0.99025 1.00000
  O30 O 0.86400 0.48669 0.50975 1.00000
  O31 O 0.48669 0.86400 0.00975 1.00000
  O32 O 0.13600 0.51331 0.49025 1.00000
  O33 O 0.81263 0.03705 0.99294 1.00000
  O34 O 0.96295 0.18737 0.50706 1.00000
  O35 O 0.18737 0.96295 0.00706 1.00000
  O36 O 0.03705 0.81263 0.49294 1.00000
  O37 O 0.32610 0.52458 0.42262 1.00000
  O38 O 0.47542 0.67390 0.07738 1.00000
  O39 O 0.67390 0.47542 0.57738 1.00000
  O40 O 0.52458 0.32610 0.92262 1.00000
  O41 O 0.79258 0.25858 0.94046 1.00000
  O42 O 0.74142 0.20742 0.55954 1.00000
  O43 O 0.20742 0.74142 0.05954 1.00000
  O44 O 0.25858 0.79258 0.44046 1.00000
  O45 O 0.94836 0.67018 0.16405 1.00000
  O46 O 0.32982 0.05164 0.33595 1.00000
  O47 O 0.05164 0.32982 0.83595 1.00000
  O48 O 0.67018 0.94836 0.66405 1.00000
  O49 O 0.39768 0.50434 0.17884 1.00000
  O50 O 0.49566 0.60232 0.32116 1.00000
  O51 O 0.60232 0.49566 0.82116 1.00000
  O52 O 0.50434 0.39768 0.67884 1.00000
  O53 O 0.65852 0.13671 0.20816 1.00000
  O54 O 0.86329 0.34148 0.29184 1.00000
  O55 O 0.34148 0.86329 0.79184 1.00000
  O56 O 0.13671 0.65852 0.70816 1.00000
  O57 O 0.10110 0.33854 0.17485 1.00000
  O58 O 0.66146 0.89890 0.32515 1.00000
  O59 O 0.89890 0.66146 0.82515 1.00000
  O60 O 0.33854 0.10110 0.67485 1.00000
  O61 O 0.15726 0.48236 0.37384 1.00000
  O62 O 0.51764 0.84274 0.12616 1.00000
  O63 O 0.84274 0.51764 0.62616 1.00000
  O64 O 0.48236 0.15726 0.87384 1.00000
  O65 O 0.81845 0.12014 0.34737 1.00000
  O66 O 0.87986 0.18155 0.15263 1.00000
  O67 O 0.18155 0.87986 0.65263 1.00000
  O68 O 0.12014 0.81845 0.84737 1.00000
  O69 O 0.13166 0.86834 0.25000 1.00000
  O70 O 0.86834 0.13166 0.75000 1.00000
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