ZnB10(H13O4)2

Alexandria ALEX

Alex-ID: agm005276255 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ZnB10(H13O4)2

Alex-ID

agm005276255

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

759.15

Å³

晶胞参数 a

6.5216

晶胞参数 b

7.0913

晶胞参数 c

18.8327

α 角

81.28

β 角

80.03

γ 角

62.62

组成

元素组成（原子分数）

组成信息

化学式

ZnB10(H13O4)2

2.00 · 2.2%

20.00 · 22.2%

52.00 · 57.8%

16.00 · 17.8%

能量与稳定性

凸包上方能量

0.1186

eV/atom

形成能

-0.7958

eV/atom

校正后总能量

-455.5216

原始总能量

-444.2850

电子结构

间接带隙

4.2959

直接带隙

4.3002

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB8C10D26_0_spg15

分解产物

BH9 B2H5 Zn(BH4)2 B2O3

计算时间

2024-10-04 21:54:59

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: agm005276255).

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 agm005276255
data_agm005276255
_cell_length_a     6.52163
_cell_length_b     7.09134
_cell_length_c     18.83273
_cell_angle_alpha  81.27997
_cell_angle_beta   80.02921
_cell_angle_gamma  62.62382
_cell_volume       759.15009
_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
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  B1 B 0.34569 0.62108 0.34348 1.00000
  B2 B 0.31025 0.87892 0.15652 1.00000
  B3 B 0.65431 0.37892 0.65652 1.00000
  B4 B 0.68975 0.12108 0.84348 1.00000
  B5 B 0.19243 0.62578 0.27809 1.00000
  B6 B 0.09630 0.87422 0.22191 1.00000
  B7 B 0.80757 0.37422 0.72191 1.00000
  B8 B 0.90370 0.12578 0.77809 1.00000
  B9 B 0.50992 0.52461 0.26471 1.00000
  B10 B 0.29925 0.97539 0.23529 1.00000
  B11 B 0.49008 0.47539 0.73529 1.00000
  B12 B 0.70075 0.02461 0.76471 1.00000
  B13 B 0.47753 0.76934 0.29753 1.00000
  B14 B 0.54441 0.73066 0.20247 1.00000
  B15 B 0.52247 0.23066 0.70247 1.00000
  B16 B 0.45559 0.26934 0.79753 1.00000
  B17 B 0.34175 0.63096 0.18882 1.00000
  B18 B 0.16153 0.86904 0.31118 1.00000
  B19 B 0.65825 0.36904 0.81118 1.00000
  B20 B 0.83847 0.13096 0.68882 1.00000
  H1 H 0.55387 0.74612 0.05240 1.00000
  H2 H 0.35239 0.75388 0.44760 1.00000
  H3 H 0.44613 0.25388 0.94760 1.00000
  H4 H 0.64761 0.24612 0.55240 1.00000
  H5 H 0.53408 0.75865 0.96857 1.00000
  H6 H 0.26130 0.74135 0.53143 1.00000
  H7 H 0.46592 0.24135 0.03143 1.00000
  H8 H 0.73870 0.25865 0.46857 1.00000
  H9 H 0.90781 0.81883 0.41214 1.00000
  H10 H 0.13878 0.68117 0.08786 1.00000
  H11 H 0.09219 0.18117 0.58786 1.00000
  H12 H 0.86122 0.31883 0.91214 1.00000
  H13 H 0.82756 0.63661 0.43726 1.00000
  H14 H 0.90142 0.86339 0.06274 1.00000
  H15 H 0.17244 0.36339 0.56274 1.00000
  H16 H 0.09858 0.13661 0.93726 1.00000
  H17 H 0.39521 0.28428 0.37267 1.00000
  H18 H 0.05215 0.21572 0.12733 1.00000
  H19 H 0.60479 0.71572 0.62733 1.00000
  H20 H 0.94785 0.78428 0.87267 1.00000
  H21 H 0.42758 0.05929 0.35610 1.00000
  H22 H 0.84296 0.44071 0.14390 1.00000
  H23 H 0.57242 0.94071 0.64390 1.00000
  H24 H 0.15704 0.55929 0.85610 1.00000
  H25 H 0.74623 0.20373 0.09462 1.00000
  H26 H 0.04457 0.29627 0.40538 1.00000
  H27 H 0.25377 0.79627 0.90538 1.00000
  H28 H 0.95543 0.70373 0.59462 1.00000
  H29 H 0.60309 0.08241 0.13542 1.00000
  H30 H 0.82092 0.41759 0.36458 1.00000
  H31 H 0.39691 0.91759 0.86458 1.00000
  H32 H 0.17908 0.58241 0.63542 1.00000
  H33 H 0.35685 0.53792 0.40417 1.00000
  H34 H 0.29894 0.96208 0.09583 1.00000
  H35 H 0.64315 0.46208 0.59583 1.00000
  H36 H 0.70106 0.03792 0.90417 1.00000
  H37 H 0.07128 0.53632 0.28901 1.00000
  H38 H 0.89661 0.96368 0.21099 1.00000
  H39 H 0.92872 0.46368 0.71099 1.00000
  H40 H 0.10339 0.03632 0.78901 1.00000
  H41 H 0.66719 0.34711 0.26451 1.00000
  H42 H 0.27881 0.15289 0.23549 1.00000
  H43 H 0.33281 0.65289 0.73549 1.00000
  H44 H 0.72119 0.84711 0.76451 1.00000
  H45 H 0.60958 0.80256 0.32541 1.00000
  H46 H 0.73754 0.69744 0.17459 1.00000
  H47 H 0.39042 0.19745 0.67459 1.00000
  H48 H 0.26246 0.30256 0.82541 1.00000
  H49 H 0.35794 0.50606 0.14869 1.00000
  H50 H 0.01269 0.99394 0.35131 1.00000
  H51 H 0.64206 0.49394 0.85131 1.00000
  H52 H 0.98731 0.00606 0.64869 1.00000
  O1 O 0.64492 0.69495 0.00608 1.00000
  O2 O 0.34596 0.80505 0.49392 1.00000
  O3 O 0.35508 0.30505 0.99392 1.00000
  O4 O 0.65404 0.19495 0.50608 1.00000
  O5 O 0.81378 0.77297 0.45069 1.00000
  O6 O 0.03743 0.72703 0.04931 1.00000
  O7 O 0.18622 0.22703 0.54931 1.00000
  O8 O 0.96257 0.27297 0.95069 1.00000
  O9 O 0.36936 0.15968 0.39409 1.00000
  O10 O 0.92314 0.34032 0.10591 1.00000
  O11 O 0.63064 0.84032 0.60591 1.00000
  O12 O 0.07686 0.65968 0.89409 1.00000
  O13 O 0.67188 0.11431 0.08745 1.00000
  O14 O 0.87364 0.38569 0.41255 1.00000
  O15 O 0.32812 0.88569 0.91255 1.00000
  O16 O 0.12636 0.61431 0.58745 1.00000

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