Cs2ZnB12(H2O3)10

Alexandria ALEX

Alex-ID: agm006285486 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2ZnB12(H2O3)10

Alex-ID

agm006285486

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

663.48

Å³

晶胞参数 a

7.7954

晶胞参数 b

8.0504

晶胞参数 c

11.1516

α 角

108.18

β 角

93.10

γ 角

90.98

组成

元素组成（原子分数）

组成信息

化学式

Cs2ZnB12(H2O3)10

2.00 · 3.1%

1.00 · 1.5%

12.00 · 18.5%

20.00 · 30.8%

30.00 · 46.2%

能量与稳定性

凸包上方能量

0.0134

eV/atom

形成能

-2.1340

eV/atom

校正后总能量

-435.3738

原始总能量

-414.3051

电子结构

间接带隙

5.2673

直接带隙

5.3068

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12D20E30_0_spg2

分解产物

CsB5(H2O3)4 B(HO)3 Zn4B6O13 Zn6B3HO11

计算时间

2024-11-07 14:44:13.450046

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: agm006285486).

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 agm006285486
data_agm006285486
_cell_length_a     7.79542
_cell_length_b     8.05041
_cell_length_c     11.15159
_cell_angle_alpha  108.18284
_cell_angle_beta   93.10306
_cell_angle_gamma  90.98352
_cell_volume       663.48445
_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
  Cs1 Cs 0.23057 0.36360 0.39651 1.00000
  Cs2 Cs 0.76943 0.63640 0.60349 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  B1 B 0.04231 0.24309 0.95738 1.00000
  B2 B 0.17820 0.99442 0.80195 1.00000
  B3 B 0.15889 0.87134 0.56694 1.00000
  B4 B 0.33273 0.30305 0.89236 1.00000
  B5 B 0.37795 0.11705 0.65678 1.00000
  B6 B 0.38306 0.43824 0.72205 1.00000
  B7 B 0.61694 0.56176 0.27795 1.00000
  B8 B 0.62205 0.88295 0.34322 1.00000
  B9 B 0.66727 0.69695 0.10764 1.00000
  B10 B 0.84111 0.12866 0.43306 1.00000
  B11 B 0.82180 0.00558 0.19805 1.00000
  B12 B 0.95769 0.75691 0.04262 1.00000
  H1 H 0.11744 0.57497 0.94709 1.00000
  H2 H 0.11682 0.72980 0.38050 1.00000
  H3 H 0.21909 0.82351 0.90397 1.00000
  H4 H 0.21383 0.55997 0.14681 1.00000
  H5 H 0.20220 0.01063 0.12408 1.00000
  H6 H 0.31059 0.72683 0.24396 1.00000
  H7 H 0.36693 0.69782 0.75131 1.00000
  H8 H 0.36673 0.00573 0.21350 1.00000
  H9 H 0.38338 0.95175 0.40324 1.00000
  H10 H 0.48336 0.64116 0.95994 1.00000
  H11 H 0.51664 0.35884 0.04006 1.00000
  H12 H 0.61662 0.04825 0.59676 1.00000
  H13 H 0.63327 0.99427 0.78650 1.00000
  H14 H 0.63307 0.30218 0.24869 1.00000
  H15 H 0.68941 0.27317 0.75604 1.00000
  H16 H 0.79780 0.98937 0.87592 1.00000
  H17 H 0.78617 0.44003 0.85319 1.00000
  H18 H 0.78091 0.17649 0.09603 1.00000
  H19 H 0.88318 0.27020 0.61950 1.00000
  H20 H 0.88256 0.42503 0.05291 1.00000
  O1 O 0.04256 0.07118 0.88639 1.00000
  O2 O 0.09758 0.70195 0.96991 1.00000
  O3 O 0.10132 0.88281 0.68311 1.00000
  O4 O 0.07689 0.74463 0.46545 1.00000
  O5 O 0.17317 0.36138 0.95960 1.00000
  O6 O 0.28965 0.13879 0.78078 1.00000
  O7 O 0.29324 0.89091 0.86348 1.00000
  O8 O 0.22234 0.63291 0.23549 1.00000
  O9 O 0.28968 0.97889 0.55226 1.00000
  O10 O 0.37020 0.28119 0.62826 1.00000
  O11 O 0.32116 0.05826 0.14735 1.00000
  O12 O 0.38982 0.58656 0.68517 1.00000
  O13 O 0.46426 0.25552 0.97307 1.00000
  O14 O 0.61095 0.55217 0.15158 1.00000
  O15 O 0.44107 0.92613 0.32242 1.00000
  O16 O 0.55893 0.07387 0.67758 1.00000
  O17 O 0.38905 0.44783 0.84842 1.00000
  O18 O 0.53574 0.74448 0.02693 1.00000
  O19 O 0.61018 0.41344 0.31483 1.00000
  O20 O 0.67884 0.94174 0.85265 1.00000
  O21 O 0.62980 0.71881 0.37174 1.00000
  O22 O 0.71032 0.02111 0.44774 1.00000
  O23 O 0.77766 0.36709 0.76451 1.00000
  O24 O 0.70676 0.10909 0.13652 1.00000
  O25 O 0.71035 0.86121 0.21922 1.00000
  O26 O 0.82683 0.63862 0.04040 1.00000
  O27 O 0.92311 0.25537 0.53455 1.00000
  O28 O 0.89868 0.11719 0.31689 1.00000
  O29 O 0.90242 0.29805 0.03009 1.00000
  O30 O 0.95744 0.92882 0.11361 1.00000

获取直接链接