Cs2NiB12(H2O3)10

Alexandria ALEX

Alex-ID: agm006285463 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2NiB12(H2O3)10

Alex-ID

agm006285463

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

657.64

Å³

晶胞参数 a

7.7739

晶胞参数 b

8.0181

晶胞参数 c

11.1191

α 角

108.01

β 角

93.34

γ 角

90.74

组成

元素组成（原子分数）

组成信息

化学式

Cs2NiB12(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

0.0082

eV/atom

形成能

-2.1120

eV/atom

校正后总能量

-438.4448

原始总能量

-415.2121

电子结构

间接带隙

4.6807

直接带隙

4.6939

费米能级态密度

0.0000

总磁矩

1.9132

μB

其他信息

原型 ID

AB2C12D20E30_0_spg2

分解产物

CsB5(H2O3)4 B(HO)3 Ni3(BO3)2

计算时间

2024-12-19 01:04:26

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: agm006285463).

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 agm006285463
data_agm006285463
_cell_length_a     7.77390
_cell_length_b     8.01807
_cell_length_c     11.11914
_cell_angle_alpha  108.01352
_cell_angle_beta   93.33706
_cell_angle_gamma  90.74278
_cell_volume       657.63537
_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 0.23078 0.36196 0.39544 1.00000
  Cs2 Cs 0.76922 0.63804 0.60456 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  B1 B 0.04266 0.24265 0.95764 1.00000
  B2 B 0.17925 0.99354 0.80243 1.00000
  B3 B 0.15926 0.87016 0.56695 1.00000
  B4 B 0.33380 0.30165 0.89267 1.00000
  B5 B 0.37829 0.11635 0.65671 1.00000
  B6 B 0.38444 0.43837 0.72249 1.00000
  B7 B 0.61556 0.56163 0.27751 1.00000
  B8 B 0.62171 0.88365 0.34329 1.00000
  B9 B 0.66620 0.69835 0.10733 1.00000
  B10 B 0.84074 0.12984 0.43305 1.00000
  B11 B 0.82075 0.00646 0.19757 1.00000
  B12 B 0.95734 0.75735 0.04236 1.00000
  H1 H 0.11760 0.57422 0.94735 1.00000
  H2 H 0.11643 0.72906 0.38021 1.00000
  H3 H 0.22167 0.82291 0.90515 1.00000
  H4 H 0.21404 0.55923 0.14657 1.00000
  H5 H 0.20471 0.01140 0.12035 1.00000
  H6 H 0.30953 0.72789 0.24311 1.00000
  H7 H 0.36874 0.69889 0.75230 1.00000
  H8 H 0.36837 0.00657 0.21130 1.00000
  H9 H 0.38225 0.95305 0.40281 1.00000
  H10 H 0.48182 0.64503 0.95982 1.00000
  H11 H 0.51818 0.35497 0.04018 1.00000
  H12 H 0.61775 0.04695 0.59719 1.00000
  H13 H 0.63163 0.99343 0.78870 1.00000
  H14 H 0.63126 0.30111 0.24770 1.00000
  H15 H 0.69047 0.27211 0.75689 1.00000
  H16 H 0.79529 0.98860 0.87965 1.00000
  H17 H 0.78596 0.44077 0.85343 1.00000
  H18 H 0.77833 0.17709 0.09485 1.00000
  H19 H 0.88357 0.27094 0.61979 1.00000
  H20 H 0.88240 0.42578 0.05265 1.00000
  O1 O 0.04287 0.07039 0.88652 1.00000
  O2 O 0.09748 0.70166 0.96973 1.00000
  O3 O 0.10270 0.88085 0.68349 1.00000
  O4 O 0.07685 0.74344 0.46534 1.00000
  O5 O 0.17421 0.36082 0.96025 1.00000
  O6 O 0.28963 0.13831 0.78062 1.00000
  O7 O 0.29592 0.89110 0.86510 1.00000
  O8 O 0.22156 0.63372 0.23502 1.00000
  O9 O 0.28929 0.97862 0.55191 1.00000
  O10 O 0.37110 0.28133 0.62830 1.00000
  O11 O 0.32406 0.05829 0.14376 1.00000
  O12 O 0.39129 0.58750 0.68575 1.00000
  O13 O 0.46562 0.25150 0.97324 1.00000
  O14 O 0.60928 0.55282 0.15088 1.00000
  O15 O 0.44034 0.92818 0.32208 1.00000
  O16 O 0.55966 0.07182 0.67792 1.00000
  O17 O 0.39072 0.44718 0.84912 1.00000
  O18 O 0.53438 0.74850 0.02676 1.00000
  O19 O 0.60871 0.41250 0.31425 1.00000
  O20 O 0.67594 0.94171 0.85624 1.00000
  O21 O 0.62890 0.71867 0.37170 1.00000
  O22 O 0.71071 0.02138 0.44809 1.00000
  O23 O 0.77844 0.36628 0.76498 1.00000
  O24 O 0.70408 0.10890 0.13490 1.00000
  O25 O 0.71037 0.86169 0.21938 1.00000
  O26 O 0.82579 0.63918 0.03975 1.00000
  O27 O 0.92315 0.25656 0.53466 1.00000
  O28 O 0.89730 0.11915 0.31651 1.00000
  O29 O 0.90252 0.29834 0.03027 1.00000
  O30 O 0.95713 0.92961 0.11348 1.00000

获取直接链接