Li2ZnB12(H4O7)4

Alexandria ALEX

Alex-ID: agm006285191 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2ZnB12(H4O7)4

Alex-ID

agm006285191

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

552.02

Å³

晶胞参数 a

6.9772

晶胞参数 b

9.3086

晶胞参数 c

9.6576

α 角

106.86

β 角

90.62

γ 角

111.88

组成

元素组成（原子分数）

组成信息

化学式

Li2ZnB12(H4O7)4

2.00 · 3.4%

1.00 · 1.7%

12.00 · 20.3%

16.00 · 27.1%

28.00 · 47.5%

能量与稳定性

凸包上方能量

0.0092

eV/atom

形成能

-2.2129

eV/atom

校正后总能量

-406.4606

原始总能量

-386.7965

电子结构

间接带隙

5.5408

直接带隙

5.5442

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12D16E28_0_spg2

分解产物

LiB5H2O9 Li3B5(HO5)2 Zn4B6O13 B(HO)3

计算时间

2025-04-01 02:08:56.847262

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: agm006285191).

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 agm006285191
data_agm006285191
_cell_length_a     6.97720
_cell_length_b     9.30858
_cell_length_c     9.65759
_cell_angle_alpha  106.85680
_cell_angle_beta   90.61853
_cell_angle_gamma  111.88314
_cell_volume       552.02250
_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 0.49852 0.23175 0.72438 1.00000
  Li2 Li 0.50148 0.76825 0.27562 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  B1 B 0.70588 0.60063 0.84403 1.00000
  B2 B 0.29412 0.39937 0.15597 1.00000
  B3 B 0.02493 0.54069 0.80670 1.00000
  B4 B 0.97507 0.45931 0.19330 1.00000
  B5 B 0.95087 0.69559 0.65322 1.00000
  B6 B 0.04913 0.30441 0.34678 1.00000
  B7 B 0.03746 0.98153 0.67410 1.00000
  B8 B 0.96254 0.01847 0.32590 1.00000
  B9 B 0.69655 0.83239 0.74745 1.00000
  B10 B 0.30345 0.16761 0.25255 1.00000
  B11 B 0.58224 0.80736 0.98547 1.00000
  B12 B 0.41776 0.19264 0.01453 1.00000
  H1 H 0.38782 0.72732 0.65981 1.00000
  H2 H 0.61218 0.27268 0.34019 1.00000
  H3 H 0.39884 0.46851 0.77512 1.00000
  H4 H 0.60116 0.53149 0.22488 1.00000
  H5 H 0.86998 0.52643 0.44075 1.00000
  H6 H 0.13002 0.47357 0.55925 1.00000
  H7 H 0.45553 0.95165 0.11079 1.00000
  H8 H 0.54447 0.04835 0.88921 1.00000
  H9 H 0.12566 0.21437 0.68934 1.00000
  H10 H 0.87434 0.78563 0.31066 1.00000
  H11 H 0.14494 0.45340 0.93552 1.00000
  H12 H 0.85506 0.54660 0.06448 1.00000
  H13 H 0.74039 0.16014 0.52150 1.00000
  H14 H 0.25961 0.83986 0.47850 1.00000
  H15 H 0.75111 0.09997 0.65528 1.00000
  H16 H 0.24889 0.90003 0.34472 1.00000
  O1 O 0.52054 0.73182 0.62470 1.00000
  O2 O 0.47946 0.26818 0.37530 1.00000
  O3 O 0.52959 0.46343 0.73924 1.00000
  O4 O 0.47041 0.53657 0.26076 1.00000
  O5 O 0.81335 0.59591 0.51233 1.00000
  O6 O 0.18665 0.40409 0.48767 1.00000
  O7 O 0.09746 0.85219 0.64407 1.00000
  O8 O 0.90254 0.14781 0.35593 1.00000
  O9 O 0.84511 0.97160 0.71276 1.00000
  O10 O 0.15489 0.02840 0.28724 1.00000
  O11 O 0.81194 0.72766 0.76568 1.00000
  O12 O 0.18806 0.27234 0.23432 1.00000
  O13 O 0.86307 0.54518 0.88385 1.00000
  O14 O 0.13693 0.45482 0.11615 1.00000
  O15 O 0.06697 0.60708 0.69341 1.00000
  O16 O 0.93303 0.39292 0.30659 1.00000
  O17 O 0.61173 0.88600 0.88063 1.00000
  O18 O 0.38827 0.11400 0.11937 1.00000
  O19 O 0.63763 0.67917 0.97306 1.00000
  O20 O 0.36237 0.32083 0.02694 1.00000
  O21 O 0.49486 0.85846 0.10794 1.00000
  O22 O 0.50514 0.14154 0.89206 1.00000
  O23 O 0.17931 0.12807 0.66306 1.00000
  O24 O 0.82069 0.87193 0.33694 1.00000
  O25 O 0.15744 0.47219 0.83877 1.00000
  O26 O 0.84256 0.52781 0.16123 1.00000
  O27 O 0.71205 0.17807 0.62291 1.00000
  O28 O 0.28795 0.82193 0.37709 1.00000

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